text:
{2021/05/03},
	date-added = {2021-05-09 18:10:07 -0400},
	date-modified = {2021-05-09 18:10:16 -0400},
	doi = {10.1007/s10822-021-00385-7},
	id = {Ghorbani2021},
	isbn = {1573-4951},
	journal = {Journal of Computer-Aided Molecular Design},
	title = {A replica exchange umbrella sampling (REUS) approach to predict host--guest binding free energies in SAMPL8 challenge},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s10822-021-00385-7},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s10822-021-00385-7}}

@article{Pak:2021ws,
	abstract = {This study presents a simple approach in design of tripeptides as a competitive inhibitor for 3-hydroxy-3-methylglutaryl CoA reductase (HMGR). HMGR is a major rate limiting enzyme in cholesterol biosynthesis and therefore constitutes the target enzyme of an extensive research to discover new compounds focused on its inhibition. In previous studies, the two hypocholesterolemic peptides (LPYP and IAVPGEVA) were isolated and identified from soy protein. Based on these peptide sequences, a number of peptides were designed previously by using the correlation between the conformational flexibility and bioactivity. The design method that was applied in previous studies was slightly modified for the purpose of the current research and 5 tripeptides were designed and synthesized. Among the designed tripeptides, YIE showed the highest ability to inhibit HMGR. A kinetic analysis revealed that this peptide is a competitive inhibitor of HMG-CoA with an equilibrium constant of inhibitor binding (Ki) of 0.23 $\pm$0.03 μM. This is an overall 700-fold increase in inhibitory activity compared to the first isolated LPYP peptide from soybeans. The obtained correlation between the observed and predicted inhibitory activities is good enough in spite of the fact that a different length of peptides was used in the presented design. Statistical analysis suggests that the proposed approach is acceptable in the design of tripeptides.},
	annote = {cite-model, gui=chem3d},
	author = {Pak, Valeriy V. and Kwon, Dae Yong and Khojimatov, Olim K. and Pak, Aleksandr V. and Sagdullaev, Shomansur Sh.},
	da = {2021/05/04},
	date-added = {2021-05-09 18:08:35 -0400},
	date-modified = {2021-05-09 18:08:42 -0400},
	doi = {10.1007/s10989-021-10221-z},
	id = {Pak2021},
	isbn = {1573-3904},
	journal = {International Journal of Peptide Research and Therapeutics},
	title = {Design of Tripeptides as a Competitive Inhibitor for HMG-CoA Reductase},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s10989-021-10221-z},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s10989-021-10221-z}}

@article{D1CC01441B,
	abstract = {We report the first example of a chiral BDH-TTP radical-cation salt. Chirality is induced in the structure via the use of a chiral spiroboronate anion where three stereocentres are present{,} one on each chiral ligand and one on the boron centre. Despite starting from a labile racemic mixture of BS and BR enantiomers{,} only one enantiomer is present in the crystal lattice. The anions pack in a novel double anion layer which is the thickest anion layer found in a BDH-TTP salt. This material is chiral and shows metallic behaviour down to at least 4.2 K.},
	annote = {cite-code, gui=winmostar},
	author = {Blundell, Toby J. and Brannan, Michael and Nishimoto, Hiroshi and Kadoya, Tomofumi and Yamada, Jun-ichi and Akutsu, Hiroki and Nakazawa, Yasuhiro and Martin, Lee},
	date-added = {2021-05-09 18:07:13 -0400},
	date-modified = {2021-05-09 18:07:22 -0400},
	doi = {10.1039/D1CC01441B},
	journal = {Chem. Commun.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {Chiral metal down to 4.2 K - a BDH-TTP radical-cation salt with spiroboronate anion B(2-chloromandelate)2−},
	url = {http://dx.doi.org/10.1039/D1CC01441B},
	year = {2021},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1CC01441B}}

@article{GAJEWICZSKRETNA2021130681,
	abstract = {There has been an increase in the use of non-animal approaches, such as in silico and/or in vitro methods, for assessing the risks of hazardous chemicals. A number of machine learning algorithms link molecular descriptors that interpret chemical structural properties with their biological activity. These computer-aided methods encounter several challenges, the most significant being the heterogeneity of datasets; more efficient and inclusive computational methods that are able to process large and heterogeneous chemical datasets are needed. In this context, this study verifies the utility of similarity-based machine learning methods in predicting the acute aquatic toxicity of diverse organic chemicals on Daphnia magna and Oryzias latipes. Two similarity-based methods were tested that employ a limited training dataset, most similar to a given fitting point, instead of using the entire dataset that encompasses a wide range of chemicals. The kernel-weighted local polynomial approach had a number of advantages over the distance-weighted k-nearest neighbor (k-NN) algorithm. The results highlight the importance of lipophilicity, electrophilic reactivity, molecular polarizability, and size in determining acute toxicity. The rigorous model validation ensures that this approach is an important tool for estimating toxicity in new or untested chemicals.},
	annote = {cite-code, cite-model},
	author = {Agnieszka Gajewicz-Skretna and Ayako Furuhama and Hiroshi Yamamoto and Noriyuki Suzuki},
	date-added = {2021-05-03 22:47:49 -0400},
	date-modified = {2021-05-03 22:49:02 -0400},
	doi = {https://doi.org/10.1016/j.chemosphere.2021.130681},
	issn = {0045-6535},
	journal = {Chemosphere},
	keywords = {chemical risk assessment, ecotoxicity, organic toxicants, similarity-based methods, methods},
	pages = {130681},
	title = {Generating accurate in silico predictions of acute aquatic toxicity for a range of organic chemicals: Towards similarity-based machine learning methods},
	url = {https://www.sciencedirect.com/science/article/pii/S0045653521011528},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045653521011528},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.chemosphere.2021.130681}}

@article{SUN2021112761,
	abstract = {Seven previously unidentified polycyclic polyprenylated acylphloroglucinol (PPAP) derivatives hypseudohenrins A--G, along with six known analogs, were isolated from the aerial portion of Hypericum pseudohenryi. Their structures were determined by NMR, ECD and X-ray crystallographic spectroscopy. These compounds were screened for anti-inflammatory activity, and hypseudohenrins B and G (at the concentration of 10 μM) showed NO production inhibition ratios of 52.56% and 54.01%, respectively, which imply good anti-inflammatory activity. In particular, uraloidin A exhibited an NO inhibition ratio of 90.61%, while that ratio of the positive control compound dexamethasone was 94.88%. Additionally, anti-cancer and neural-protective activities were screened, but none of these compounds showed desirable activity.},
	annote = {no-access},
	author = {Haoran Sun and Jiajia Wang and Bo Zhen and Xue Wang and Xinyue Suo and Mingbao Lin and Jiandong Jiang and Tengfei Ji},
	date-added = {2021-05-03 22:47:16 -0400},
	date-modified = {2021-05-03 22:47:23 -0400},
	doi = {https://doi.org/10.1016/j.phytochem.2021.112761},
	issn = {0031-9422},
	journal = {Phytochemistry},
	keywords = {Polycyclic polyprenylated acylphloroglucinols, Guttiferae, hypseudohenrin, , structure identification.},
	pages = {112761},
	title = {Polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi},
	url = {https://www.sciencedirect.com/science/article/pii/S0031942221001102},
	volume = {187},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0031942221001102},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.phytochem.2021.112761}}

@article{D1CP01131F,
	abstract = {A fundamental understanding of cyclodextrin-closo-dodecaborate inclusion complexes has become of great interest in supramolecular chemistry. Herein{,} we report a systematic investigation on the electronic structure and intramolecular interactions of perhalogenated closo-dodecaborate dianions B12X122− (X= F{,} Cl{,} Br and I) binding to α-{,} β-{,} and γ-cyclodextrins (CDs) in the gas phase using combined negative ion photoelectron spectroscopy (NIPES) and density functional theory (DFT) calculations. The vertical detachment energy (VDE) of each complex and electronic stabilization of each dianion due to the CD binding (VDE{,} relative to the corresponding isolated B12X122−) are determined from the experiments along α-{,} β-{,} γ-CD in the form of VDE (VDE): 4.00 (2.10){,} 4.33 (2.43){,} 4.30 (2.40) eV in X = F; 4.09 (1.14){,} 4.64 (1.69){,} 4.69 (1.74) eV in X = Cl; 4.11 (0.91){,} 4.58 (1.38){,} 4.70 (1.50) eV in X = Br; and 3.54 (0.74){,} 3.88 (1.08){,} 4.05 (1.25) eV in X = I{,} respectively. All complexes have significant higher VDEs than the corresponding isolated dodecaborate dianions with the VDE spanning from 0.74 eV at (α{,} I) to 2.43 eV at (β{,} F){,} sensitive to both host CD size and guest substituent X. DFT optimized complex structures exhibit that all B12X122− prefer binding to the wide openings of CDs with the insertion depth and binding motif strongly dependent on the CD size and halogen X. Dodecaborate anions with heavy halogens{,} i.e. X = Cl{,} Br{,} I{,} are found outside of α-CD{,} while B12F122− is completely wrapped by γ-CD. Partial embedment of B12X122− into CDs are observed for the other complexes via multi-pronged B-X···H-O/C interlocking patterns. The simulated spectra based on density of states agree well with the experiments and the calculated VDEs well reproduce the experimental trends. Molecular orbital analyses suggest that the spectral features at low binding energies originated from electrons detached from the dodecaborate dianion{,} while those at higher binding energies derived from electron detachment from CDs. Energy decomposition analyses reveal the electrostatic interaction plays a dominating role in contributing to the host-guest interactions for the X = F series partially due to the formation of O/C-H···X-B hydrogen bonding network{,} and the dispersion forces gradually become important with the increase of halogen size.},
	annote = {cite-code, cite-model},
	author = {Jiang, Yanrong and Yuan, Qinqin and Cao, Wenjin and Rohdenburg, Markus and Nierstenh{\"o}fer, Marc C. and Li, Zhipeng and Yang, Yan and Zhong, Cheng and Jenne, Carsten and Warneke, Jonas and Sun, Haitao and Sun, Zhenrong and Wang, Xue-Bin},
	date-added = {2021-05-01 18:20:08 -0400},
	date-modified = {2021-05-01 18:23:44 -0400},
	doi = {10.1039/D1CP01131F},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α{,} β{,} γ; X = F{,} Cl{,} Br{,} I): Electronic Structures and Intramolecular Interactions},
	url = {http://dx.doi.org/10.1039/D1CP01131F},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1CP01131F}}

@article{LIU2021174110,
	abstract = {There is an almost unlimited interest in searching and developing new drugs, especially when we are in an era that are witnessing more and more emerging pathogens. Natural products from traditional medicines represent a large library for searching lead compounds with novel bioactivities. Sodium houttuyfonate is such one bioactive compound derived from Houttuynia cordata Thunb which has been employed in traditional medicine for treating infectious and inflammatory diseases. Sodium houttuyfonate has demonstrated multiple kinds of pharmacological effects, including antifungal, antibacterial, anti-inflammatory, and cardiovascular protective activities, which are discussed here to provide insights into our understanding of the pharmacological effects of SH and the underlying mechanisms.},
	annote = {no-access},
	author = {Xin Liu and Lili Zhong and Jia'nan Xie and Yujie Sui and Guangquan Li and Zhiming Ma and Longfei Yang},
	date-added = {2021-04-26 18:21:55 -0400},
	date-modified = {2021-04-26 18:22:00 -0400},
	doi = {https://doi.org/10.1016/j.ejphar.2021.174110},
	issn = {0014-2999},
	journal = {European Journal of Pharmacology},
	keywords = {Sodium houttuyfonate, antifungal, antibacterial, anti-inflammatory, cardiovascular protection},
	pages = {174110},
	title = {Sodium houttuyfonate: a review of its antimicrobial, anti-inflammatory and cardiovascular protective effects},
	url = {https://www.sciencedirect.com/science/article/pii/S0014299921002636},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0014299921002636},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ejphar.2021.174110}}

@article{doi:10.1080/07391102.2021.1913231,
	annote = {cite-model},
	author = {Prosper Obed Chukwuemeka and Haruna Isiyaku Umar and Opeyemi Iwaloye and Oluwaseyi Matthew Oretade and Christopher Busayo Olowosoke and Oyeyemi Janet Oretade and Michael Omoniyi Elabiyi},
	date-added = {2021-04-26 18:12:26 -0400},
	date-modified = {2021-04-26 18:13:31 -0400},
	doi = {10.1080/07391102.2021.1913231},
	eprint = {https://doi.org/10.1080/07391102.2021.1913231},
	journal = {Journal of Biomolecular Structure and Dynamics},
	note = {PMID: 33890551},
	number = {0},
	pages = {1-20},
	publisher = {Taylor & Francis},
	title = {Predictive hybrid paradigm for cytotoxic activity of 1,3,4-thiadiazole derivatives as CDK6 inhibitors against human (MCF-7) breast cancer cell line and its structural modifications: rational for novel cancer therapeutics},
	url = {https://doi.org/10.1080/07391102.2021.1913231},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/07391102.2021.1913231}}

@article{Shi:2021ub,
	abstract = {The Support vector regression (SVR) was used to investigate quantitative structure--activity relationships (QSAR) of 75 phenolic compounds with Trolox-equivalent antioxidant capacity (TEAC). Geometric structures were optimized at the EF level of the MOPAC software program. Using Pearson correlation coefficient analysis, four molecular descriptors {$[$}n(OH), Cosmo Area (CA), Core-Core Repulsion (CCR) and Final Heat of Formation (FHF){$]$} were selected as independent variables. The QSAR model was developed from the training set consisting of 57 compounds and then used the leave-one-out cross-validation (LOOCV) correlation coefficient to evaluate the prediction ability of the QSAR model. Used Artificial neural network (ANN) and multiple linear regression (MLR) for comparing. The RMSE (root mean square error) values of LOOCV in SVR, ANN and MLR models were 0.44, 0.46 and 0.54. The RMSE values of prediction of external 18 compounds were 0.41, 0.39 and 0.54 for SVR, ANN and MLR models, respectively. The obtained result indicated that the SVR models exhibited excellent predicting performance and competent for predicting the TEAC of phenolic compounds.},
	annote = {qsar, cite-code},
	author = {Shi, Ying},
	da = {2021/04/22},
	date-added = {2021-04-26 18:09:43 -0400},
	date-modified = {2021-04-26 18:09:53 -0400},
	doi = {10.1038/s41598-021-88341-1},
	id = {Shi2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {8806},
	title = {Support vector regression-based QSAR models for prediction of antioxidant activity of phenolic compounds},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-021-88341-1},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-021-88341-1}}

@article{2021,
	annote = {cite-model, cite-code},
	author = {池上 貴史 and 片岡 良一 and 砂山 博文 and 竹内 俊文},
	date-added = {2021-04-23 17:59:07 -0400},
	date-modified = {2021-04-23 17:59:18 -0400},
	doi = {10.2116/bunsekikagaku.70.111},
	journal = {分析化学},
	number = {3},
	pages = {111-124},
	title = {分子インプリントポリマーのin silico結合特性解析},
	volume = {70},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.2116/bunsekikagaku.70.111}}

@article{GHANAVATKAR2021109367,
	abstract = {This review gathers the hyperpolarizabilities of monomeric azo dyes studied by various analytical techniques - electric-field-induced second-harmonic generation (EFISHG), hyper-Rayleigh scattering (HRS), Z-scan technique, solvatochromic method, and density functional theory (DFT). Dyes are sub-classified according to their structural characteristics. Absorption-emission maxima, and thermal stabilities of the dyes are also gathered. NLO properties of azo dyes are comparable to styryl type compounds. The combination of azo dyes with extended alkene can improve thermal stability and NLO response. In every section, structures displaying higher NLO response are highlighted. The structural characteristics responsible for the enhanced the hyperpolarizabilities are: incorporation of N, N- dialkyl donor with --NO2 acceptor connected through the heterocyclic ring as a spacer; conjugation extension in the azo dyes with stilbene/styryl type structure; incorporation of strong acceptor 3-dicyanomethylene-2,3-dihydrobenzo[b]thiophene-1,1-dioxide in the structure. Moreover, various donor-acceptor fragments producing higher hyperpolarizability are mentioned in the `summary and future aspects section'. This review will help researchers while designing and synthesizing NLOphores.},
	annote = {no-access},
	author = {Chaitannya W. Ghanavatkar and Virendra R. Mishra and Nagaiyan Sekar},
	date-added = {2021-04-23 17:55:57 -0400},
	date-modified = {2021-04-23 17:56:02 -0400},
	doi = {https://doi.org/10.1016/j.dyepig.2021.109367},
	issn = {0143-7208},
	journal = {Dyes and Pigments},
	keywords = {Azo dyes, NLO, DFT, Solvatochromic, Heterocyclic},
	pages = {109367},
	title = {Review of NLOphoric azo dyes -- Developments in hyperpolarizabilities in last two decades},
	url = {https://www.sciencedirect.com/science/article/pii/S0143720821002345},
	volume = {191},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0143720821002345},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2021.109367}}

@article{Liu:2021vf,
	abstract = {The simultaneous achievement of both high ammonia yield and Faradaic efficiency in electrochemical nitrogen reduction is a long-sought-after goal. However, due to the strong competing hydrogen evolution and extremely low solubility of N2 in aqueous systems, thermodynamic modulation at the catalyst level is insufficient, leaving the current performance still far from practical application. Here, we rationally control the diffusion of the reactants to obtain suppressed proton supply and greatly enhanced nitrogen flux using proton-filtering covalent organic frameworks, forcing a highly selective and active nitrogen reduction. In this proof-of-concept system, we achieved a high performance in the electrochemical ammonia synthesis (ammonia yield rate 287.2 $\pm$10.0 μg h−1 {\$}{\$}{\{}{$\backslash$}rm{\{}mg{\}}{\}}{\_}{\{}{$\backslash$}rm{\{}cat.{\}}{\}}\^{}{\{}-1{\}}{\$}{\$}, Faradaic efficiency 54.5 $\pm$1.1{\%}) using a traditional carbon-based catalyst. The proposed strategy successfully optimizes the mass transfer that greatly facilitates nitrogen reduction, providing powerful guidelines for achieving green ammonia production at a more practical level.},
	annote = {no-calc, cite-code},
	author = {Liu, Sisi and Qian, Tao and Wang, Mengfan and Ji, Haoqing and Shen, Xiaowei and Wang, Chao and Yan, Chenglin},
	da = {2021/04/01},
	date-added = {2021-04-23 17:52:01 -0400},
	date-modified = {2021-04-23 17:52:16 -0400},
	doi = {10.1038/s41929-021-00599-w},
	id = {Liu2021},
	isbn = {2520-1158},
	journal = {Nature Catalysis},
	number = {4},
	pages = {322--331},
	title = {Proton-filtering covalent organic frameworks with superior nitrogen penetration flux promote ambient ammonia synthesis},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41929-021-00599-w},
	volume = {4},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41929-021-00599-w}}

@article{10.1088/2632-2153/abe347,
	abstract = {The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the effect of the neighborhood on an atom's `near-sighted' property---chemical shielding; (2) an accurate reference dataset generated with a state-of-the-art first-principles method for training. Herein we report the QM9-NMR dataset comprising isotropic shielding of over 0.8 million C atoms in 134k molecules of the QM9 dataset in gas and five common solvent phases. Using these data for training, we present benchmark results for the prediction transferability of kernel-ridge regression models with popular local descriptors. Our best model, trained on 100k samples, accurately predicts isotropic shielding of 50k `hold-out' atoms with a mean error of less than 1.9 ppm. For the rapid prediction of new query molecules, the models were trained on geometries from an inexpensive theory. Furthermore, by using a $\Delta$-ML strategy, we quench the error below $1.4$ ppm. Finally, we test the transferability on non-trivial benchmark sets that include benchmark molecules comprising 10 to 17 heavy atoms and drugs.},
	annote = {cite-code},
	author = {Amit Gupta and Sabyasachi Chakraborty and Raghunathan Ramakrishnan},
	date-added = {2021-04-21 19:08:26 -0400},
	date-modified = {2021-04-21 19:09:10 -0400},
	doi = {10.1088/2632-2153/abe347},
	journal = {Machine Learning: Science and Technology},
	title = {Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules},
	url = {http://iopscience.iop.org/article/10.1088/2632-2153/abe347},
	year = {2021},
	Bdsk-Url-1 = {http://iopscience.iop.org/article/10.1088/2632-2153/abe347}}

@article{polym13081249,
	abstract = {Various methods for morphological, textural, and structural characterization of polymeric, carbon, and oxide adsorbents have been developed and well described. However, there are ways to improve the quantitative information extraction from experimental data for describing complex sorbents and polymer fillers. This could be based not only on probe adsorption and electron microscopies (TEM, SEM) but also on small-angle X-ray scattering (SAXS), cryoporometry, relaxometry, thermoporometry, quasi-elastic light scattering, Raman and infrared spectroscopies, and other methods. To effectively extract information on complex materials, it is important to use appropriate methods to treat the data with adequate physicomathematical models that accurately describe the dependences of these data on pressure, concentration, temperature, and other parameters, and effective computational programs. It is shown that maximum accurate characterization of complex materials is possible if several complemented methods are used in parallel, e.g., adsorption and SAXS with self-consistent regularization procedures (giving pore size (PSD), pore wall thickness (PWTD) or chord length (CLD), and particle size (PaSD) distribution functions, the specific surface area of open and closed pores, etc.), TEM/SEM images with quantitative treatments (giving the PaSD, PSD, and PWTD functions), as well as cryo- and thermoporometry, relaxometry, X-ray diffraction, infrared and Raman spectroscopies (giving information on the behavior of the materials under different conditions).},
	annote = {cite-code},
	article-number = {1249},
	author = {Gun'ko, Volodymyr M.},
	date-added = {2021-04-21 19:07:29 -0400},
	date-modified = {2021-04-21 19:07:54 -0400},
	doi = {10.3390/polym13081249},
	issn = {2073-4360},
	journal = {Polymers},
	number = {8},
	title = {Polymer Adsorbents vs. Functionalized Oxides and Carbons: Particulate Morphology and Textural and Surface Characteristics},
	url = {https://www.mdpi.com/2073-4360/13/8/1249},
	volume = {13},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2073-4360/13/8/1249},
	Bdsk-Url-2 = {https://doi.org/10.3390/polym13081249}}

@article{NAUMCZUK2021104631,
	abstract = {In this account we present NMR based results of the interaction of 7-ethyl-9-hydroxymethyl-10-hydroxycamptothecin (1), a derivative of SN38, with a model nicked DNA decamer mimicking the wild type DNA target of Topoisomerase I inhibitors from the camptothecin family. The title compound 1 can be considered a main metabolite of phase I in the metabolic pathway of camptothecin derivatives bearing the alkylamino substituent. Therefore, its pharmacodynamic properties are of interest. It was established by DOSY (Diffusion Ordered Spectroscopy) that compound 1 forms a fairly stable molecular complex with a model nicked DNA decamer with affinity constant Ka 3.02 mM−1. The analysis of NOESY experiments revealed intermolecular cross peaks and mutual induced shifts on both interacting components allowing the conclusion that guest molecule 1 is stacking the nitrogen bases inside the nick. MD (Molecular Dynamics) analysis of four possible inclusions of 1 inside the nick allows establishing the detailed geometry of a complex. Two conformations are suggested as the ones best representing the results of molecular modeling reconciled with experimental NOESY results. The aromatic core of both structures is stacking the nitrogen bases in a nick facing the unbroken strand with ring A. The protons in ring E interact with ribose protons of edge bases of a nick. In conclusion, it can be asserted that SN38 derivative 1 can effectively bind the molecular target of Topo I enzyme and play a role as a Topo I inhibitor.},
	annote = {no-access},
	author = {Beata Naumczuk and Jerzy Sitkowski and Wojciech Bocian and Magdalena Stolarska and El{\.z}bieta Bednarek and Lech Kozerski},
	date-added = {2021-04-21 19:06:34 -0400},
	date-modified = {2021-04-21 19:06:44 -0400},
	doi = {https://doi.org/10.1016/j.bioorg.2021.104631},
	issn = {0045-2068},
	journal = {Bioorganic Chemistry},
	keywords = {DNA, SN38 derivatives, Metabolites, NMR},
	pages = {104631},
	title = {A NMR study of binding the metabolite of SN38 derivatives to a model nicked DNA decamer mimicking target of Topo I inhibitors},
	url = {https://www.sciencedirect.com/science/article/pii/S0045206821000079},
	volume = {107},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045206821000079},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.bioorg.2021.104631}}

@article{molecules26082235,
	abstract = {To date, the `one bug-one drug' approach to antiviral drug development cannot effectively respond to the constant threat posed by an increasing diversity of viruses causing outbreaks of viral infections that turn out to be pathogenic for humans. Evidently, there is an urgent need for new strategies to develop efficient antiviral agents with broad-spectrum activities. In this paper, we identified camphene derivatives that showed broad antiviral activities in vitro against a panel of enveloped pathogenic viruses, including influenza virus A/PR/8/34 (H1N1), Ebola virus (EBOV), and the Hantaan virus. The lead-compound 2a, with pyrrolidine cycle in its structure, displayed antiviral activity against influenza virus (IC50 = 45.3 µM), Ebola pseudotype viruses (IC50 = 0.12 µM), and authentic EBOV (IC50 = 18.3 µM), as well as against pseudoviruses with Hantaan virus Gn-Gc glycoprotein (IC50 = 9.1 µM). The results of antiviral activity studies using pseudotype viruses and molecular modeling suggest that surface proteins of the viruses required for the fusion process between viral and cellular membranes are the likely target of compound 2a. The key structural fragments responsible for efficient binding are the bicyclic natural framework and the nitrogen atom. These data encourage us to conduct further investigations using bicyclic monoterpenoids as a scaffold for the rational design of membrane-fusion targeting inhibitors.},
	annote = {cite-model},
	article-number = {2235},
	author = {Sokolova, Anastasiya S. and Putilova, Valentina P. and Yarovaya, Olga I. and Zybkina, Anastasiya V. and Mordvinova, Ekaterina D. and Zaykovskaya, Anna V. and Shcherbakov, Dmitriy N. and Orshanskaya, Iana R. and Sinegubova, Ekaterina O. and Esaulkova, Iana L. and Borisevich, Sophia S. and Bormotov, Nikolay I. and Shishkina, Larisa N. and Zarubaev, Vladimir V. and Pyankov, Oleg V. and Maksyutov, Rinat A. and Salakhutdinov, Nariman F.},
	date-added = {2021-04-21 19:06:00 -0400},
	date-modified = {2021-04-21 19:06:19 -0400},
	doi = {10.3390/molecules26082235},
	issn = {1420-3049},
	journal = {Molecules},
	number = {8},
	title = {Synthesis and Antiviral Activity of Camphene Derivatives against Different Types of Viruses},
	url = {https://www.mdpi.com/1420-3049/26/8/2235},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/8/2235},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26082235}}

@article{https://doi.org/10.1002/qua.26390,
	abstract = {Abstract Predicting the energetics of chemical transformations requires localizing stationary points on a potential energy surface. While educts and products of a chemical reaction may be known, transition state optimization is challenging as good guesses may be unavailable. Extending stationary point searches to the excited state leads to additional difficulties as several states may be close in energy, requiring efficient state tracking. Here, we report the implementation of pysisyphus, an external optimizer, that allows localization of stationary points not only in the ground state but also for excited state by providing several state-tracking algorithms. pysisyphus offers all necessary tools for calculating reaction paths, starting from the optimization of the reactants, running chain-of-states methods such as the nudged elastic band or the growing string method with subsequent transition state optimization, and a concluding intrinsic reaction coordinate calculation.},
	annote = {cite-code, no-calc},
	author = {Steinmetzer, Johannes and Kupfer, Stephan and Gr{\"a}fe, Stefanie},
	date-added = {2021-04-21 19:03:41 -0400},
	date-modified = {2021-04-21 19:05:00 -0400},
	doi = {https://doi.org/10.1002/qua.26390},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26390},
	journal = {International Journal of Quantum Chemistry},
	keywords = {chain-of-states, excited state, intrinsic reaction coordinate, optimization, transition states},
	number = {3},
	pages = {e26390},
	title = {pysisyphus: Exploring potential energy surfaces in ground and excited states},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26390},
	volume = {121},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26390},
	Bdsk-Url-2 = {https://doi.org/10.1002/qua.26390}}

@article{molecules26082349,
	abstract = {Excessive UV solar radiation exposure causes human health risks; therefore, the study of multifunctional filters is important to skin UV protective ability and also to other beneficial activities to the human organism, such as reduction of reactive oxygen species (ROS) responsible for cellular damages. Potential multifunctional filters were obtained by intercalating of ferulate anions into layered simple metal hydroxides (LSH) through anion exchange and precipitation at constant pH methods. Ultrasound treatment was used in order to investigate the structural changes in LSH-ferulate materials. Structural and spectroscopic analyses show the formation of layered materials composed by a mixture of LSH intercalated with ferulate anions, where carboxylate groups of ferulate species interact with LSH layers. UV-VIS absorption spectra and in vitro SPF measurements indicate that LSH-ferulate systems have UV shielding capacity, mainly UVB protection. The results of reactive species assays show the ability of layered compounds in capture DPPH*, ABTS*+, ROO*, and HOCl/OCl− reactive species. LSH-ferulate materials exhibit antioxidant activity and singular optical properties that enable their use as multifunctional filters.},
	article-number = {2349},
	author = {Saito, Gustavo Pereira and Matsumoto, Ana Carolina Lanfredi and Assis, Renata Pires and Brunetti, Iguatemy Louren{\c c}o and Cebim, Marco Aur{\'e}lio and Davolos, Marian Rosaly},
	date-added = {2021-04-21 19:01:48 -0400},
	date-modified = {2021-04-21 19:01:48 -0400},
	doi = {10.3390/molecules26082349},
	issn = {1420-3049},
	journal = {Molecules},
	number = {8},
	title = {Zn(ferulate)-LSH Systems as Multifunctional Filters},
	url = {https://www.mdpi.com/1420-3049/26/8/2349},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/8/2349},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26082349}}

@article{D0DT04135A,
	abstract = {The Pt(iv) complexes based on (SP-4-2)-dichlorido(cyclohexane-1{,}4-diamine)platinum(ii) (kiteplatin) and the histone deacetylase inhibitor 2-(2-propynyl)octanoic acid (POA) were investigated. Since POA contains a chiral carbon{,} all the possible Pt(iv) isomers were prepared and characterized{,} and their antiproliferative activity on six cancer cell lines was compared with that of the corresponding Pt(iv) complexes containing the cyclohexane-1R{,}2R-diamine equatorial ligand. To justify the very good antiproliferative activity (nanomolar IC50){,} the polarity{,} lipophilicity{,} permeability{,} and cell accumulation of the complexes were studied. Overall{,} the two series of Pt(iv) complexes showed similar cell penetration properties{,} being significantly better than that of the Pt(ii) reference compounds. Finally{,} a representative compound of the whole set of complexes (i.e.{,} that based on cyclohexane-1R{,}2R-diamine and racemic POA) was tested in vivo on mice bearing Lewis lung carcinoma{,} showing good tumor growth inhibition with negligible body weight loss.},
	annote = {cite-code, gui=spartan},
	author = {Gabano, Elisabetta and Rangone, Beatrice and Perin, Elena and Caron, Giulia and Ermondi, Giuseppe and Vallaro, Maura and Gandin, Valentina and Marzano, Cristina and Barbanente, Alessandra and Margiotta, Nicola and Ravera, Mauro},
	date-added = {2021-04-21 19:00:08 -0400},
	date-modified = {2021-04-21 19:01:17 -0400},
	doi = {10.1039/D0DT04135A},
	issue = {13},
	journal = {Dalton Trans.},
	pages = {4663-4672},
	publisher = {The Royal Society of Chemistry},
	title = {Pt(iv) complexes based on cyclohexanediamines and the histone deacetylase inhibitor 2-(2-propynyl)octanoic acid: synthesis{,} characterization{,} cell penetration properties and antitumor activity},
	url = {http://dx.doi.org/10.1039/D0DT04135A},
	volume = {50},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0DT04135A}}

@article{KHOLIKULOV2021,
	abstract = {At the copper-smelting plant of JSC Almalyk MMC, technological solutions are formed containing valuable components in copper production. This article presents the pilot tests of the technology for processing technical solutions of copper production using ozonation. As a result of studies on the oxidation of impurities in wastewater, the process parameters were determined - ozone consumption, process duration, pH, and process temperature, which made it possible to purify and return wastewater to production also receive a sludge of metal compounds. Based on the results obtained, a technology for ozonation of copper production wastewater has been developed. The developed technology was recommended for implementation at JSC Almalyk MMC.},
	annote = {cite-code},
	author = {Doniyor B. Kholikulov and Sokhibjon T. Matkarimov},
	date-added = {2021-04-21 18:58:37 -0400},
	date-modified = {2021-04-21 18:58:54 -0400},
	doi = {https://doi.org/10.1016/j.matpr.2021.01.419},
	issn = {2214-7853},
	journal = {Materials Today: Proceedings},
	keywords = {Solution, Purification, Ozone, Wastewater, pH, Decomposition, Oxidation, Metal recovery, Impurities, Temperature, Degree of purification, Copper production},
	title = {Pilot tests of processing technologies of process solutions of copper production by ozonation},
	url = {https://www.sciencedirect.com/science/article/pii/S2214785321005101},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2214785321005101},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.matpr.2021.01.419}}

@article{ALVES2021622,
	abstract = {In this study, we report the synthesis of eight novel indole-thiazole and indole-thiazolidinone derivatives, as well as their ability to interact with DNA, analysed through the UV--vis absorption, fluorescence, circular dichroism (CD), viscosity techniques and molecular docking. The ctDNA interaction analysis demonstrated different spectroscopic effects and the affinity constants (Kb) calculated by the UV--vis absorption method were between 2.08 × 105 and 6.99 × 106 M−1, whereas in the fluorescence suppression constants (Ksv) ranged between 0.38 and 0.77 × 104 M−1 and 0.60--7.59 × 104 M−1 using Ethidium Bromide (EB) and 4′,6-Diamidino-2-phenylindole (DAPI) as fluorescent probes, respectively. Most derivatives did not alter significantly the secondary structure of the ctDNA according to the CD results. None of the compounds was able to change the relative viscosity of the ctDNA. These results prove that compounds interact with ctDNA via groove binding, which was confirmed by A-T rich oligonucleotide sequence assay with compound JF-252, suggesting the importance of both the phenyl ring coupled to C-4 thiazole ring and the bromo-unsubstituted indole nucleus.},
	annote = {no-access},
	author = {Josival Emanuel Ferreira Alves and Jamerson Ferreira {de Oliveira} and Tulio Ricardo Couto {de Lima Souza} and Ricardo Ol{\'\i}mpio {de Moura} and Luiz Bezerra {de Carvalho J{\'u}nior} and Maria do Carmo {Alves de Lima} and Sinara M{\^o}nica Vitalino {de Almeida}},
	date-added = {2021-04-21 18:56:59 -0400},
	date-modified = {2021-04-21 18:57:22 -0400},
	doi = {https://doi.org/10.1016/j.ijbiomac.2020.12.153},
	issn = {0141-8130},
	journal = {International Journal of Biological Macromolecules},
	keywords = {Indole, Thiazole, DNA binder},
	pages = {622-635},
	title = {Novel indole-thiazole and indole-thiazolidinone derivatives as DNA groove binders},
	url = {https://www.sciencedirect.com/science/article/pii/S0141813020353277},
	volume = {170},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0141813020353277},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ijbiomac.2020.12.153}}

@article{D0CP05993E,
	abstract = {Performance of computational methods in modelling cyclic dinucleotides -- an important and challenging class of compounds -- has been evaluated by two different benchmarks: (1) gas-phase conformational energies and (2) qualitative agreement with NMR observations of the orientation of the χ-dihedral angle in solvent. In gas-phase benchmarks{,} where CCSD(T) and DLPNO-CCSD(T) methods have been used as the reference{,} most of the (dispersion corrected) density functional approximations are accurate enough to justify prioritizing computational cost and compatibility with other modelling options as the criterion of choice. NMR experiments of 3′3′-c-di-AMP{,} 3′3′-c-GAMP{,} and 3′3′-c-di-GMP show the overall prevalence of the anti-conformation of purine bases{,} but some population of syn-conformations is observed for guanines. Implicit solvation models combined with quantum-chemical methods struggle to reproduce this behaviour{,} probably due to a lack of dynamics and explicitly modelled solvent{,} leading to structures that are too compact. Molecular dynamics simulations overrepresent the syn-conformation of guanine due to the overestimation of an intramolecular hydrogen bond. Our combination of experimental and computational benchmarks provides ``error bars'' for modelling cyclic dinucleotides in solvent{,} where such information is generally difficult to obtain{,} and should help gauge the interpretability of studies dealing with binding of cyclic dinucleotides to important pharmaceutical targets. At the same time{,} the presented analysis calls for improvement in both implicit solvation models and force-field parameters.},
	annote = {cite-code},
	author = {Gutten, Ondrej and Jure{\v c}ka, Petr and Aliakbar Tehrani, Zahra and Bud{\v e}{\v s}{\'\i}nsk{\'y}, Milo{\v s} and {\v R}ez{\'a}{\v c}, Jan and Rul{\'\i}{\v s}ek, Lubom{\'\i}r},
	date-added = {2021-04-21 18:55:40 -0400},
	date-modified = {2021-04-21 18:56:36 -0400},
	doi = {10.1039/D0CP05993E},
	issue = {12},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {7280-7294},
	publisher = {The Royal Society of Chemistry},
	title = {Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments},
	url = {http://dx.doi.org/10.1039/D0CP05993E},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP05993E}}

@article{RASADEAN2021131925,
	abstract = {We report the synthesis of new isoalloxazines using a microwave-assisted approach to make N-substituted-2-nitroanilines followed by one-pot reduction and condensation via Hemmerich's method. The influence of substituents on positions 7, 8, and 10 of flavin core on the optical properties is investigated. The aliphatic functionalities on N10 give rise to quantum yields of 0.7, while aromatic side-chains quench fluorescence. Relaxed geometries (DFT) of chiral and achiral derivatives have been used for TD-DFT calculations, which yielded good agreement with the experimental UV and CD data.},
	annote = {cite-model},
	author = {Dora-M. R{\u a}s{\u a}dean and Takashi Machida and Kazuki Sada and Christopher R. Pudney and G. Dan Pantoș},
	date-added = {2021-04-21 18:53:08 -0400},
	date-modified = {2021-04-21 18:54:00 -0400},
	doi = {https://doi.org/10.1016/j.tet.2021.131925},
	issn = {0040-4020},
	journal = {Tetrahedron},
	keywords = {Flavin, Isoalloxazine, Microwave synthesis, Chirality, Fluorescence},
	pages = {131925},
	title = {Flavin mimetics: Synthesis and photophysical properties},
	url = {https://www.sciencedirect.com/science/article/pii/S0040402021000053},
	volume = {82},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0040402021000053},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.tet.2021.131925}}

@article{molecules26041007,
	abstract = {Influenza A virus (IAV) encodes a polymerase composed of three subunits: PA, with endonuclease activity, PB1 with polymerase activity and PB2 with host RNA five-prime cap binding site. Their cooperation and stepwise activation include a process called cap-snatching, which is a crucial step in the IAV life cycle. Reproduction of IAV can be blocked by disrupting the interaction between the PB2 domain and the five-prime cap. An inhibitor of this interaction called pimodivir (VX-787) recently entered the third phase of clinical trial; however, several mutations in PB2 that cause resistance to pimodivir were observed. First major mutation, F404Y, causing resistance was identified during preclinical testing, next the mutation M431I was identified in patients during the second phase of clinical trials. The mutation H357N was identified during testing of IAV strains at Centers for Disease Control and Prevention. We set out to provide a structural and thermodynamic analysis of the interactions between cap-binding domain of PB2 wild-type and PB2 variants bearing these mutations and pimodivir. Here we present four crystal structures of PB2-WT, PB2-F404Y, PB2-M431I and PB2-H357N in complex with pimodivir. We have thermodynamically analysed all PB2 variants and proposed the effect of these mutations on thermodynamic parameters of these interactions and pimodivir resistance development. These data will contribute to understanding the effect of these missense mutations to the resistance development and help to design next generation inhibitors.},
	annote = {cite-model},
	article-number = {1007},
	author = {Gregor, Ji{\v r}{\'\i} and Radilov{\'a}, Kate{\v r}ina and Brynda, Ji{\v r}{\'\i} and Fanfrl{\'\i}k, Jind{\v r}ich and Konvalinka, Jan and Ko{\v z}{\'\i}{\v s}ek, Milan},
	date-added = {2021-04-21 18:50:44 -0400},
	date-modified = {2021-04-21 18:52:51 -0400},
	doi = {10.3390/molecules26041007},
	issn = {1420-3049},
	journal = {Molecules},
	number = {4},
	pubmedid = {33673017},
	title = {Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase},
	url = {https://www.mdpi.com/1420-3049/26/4/1007},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/4/1007},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26041007}}

@article{D0CP06472F,
	abstract = {Amino acids are recognized as significant components of atmospheric aerosols. However{,} their potential role in atmospheric new particle formation (NPF) is poorly understood{,} especially aspartic acid (ASP){,} one of the most abundant amino acids in the atmosphere. It has not only two advantageous carboxylic acid groups but also one amino group{,} both of which are both effective groups enhancing NPF. Herein{,} the participation mechanism of ASP in the formation of new particle involving sulfuric acid (SA)--ammonia (A)-based system has been studied using the Density Functional Theory (DFT) combined with the Atmospheric Clusters Dynamic Code (ACDC). The results show that the addition of ASP molecules in the SA--A-based clusters provides a promotion on the interaction between SA and A molecules. Moreover{,} ACDC simulations indicate that ASP could present an obvious enhancement effect on SA--A-based cluster formation rates. Meanwhile{,} the enhancement strength R presents a positive dependence on [ASP] and a negative dependence on [SA] and [A]. Besides{,} the enhancement effect of ASP is compared with that of malonic acid (MOA) with two carboxylic acid groups (Chemosphere{,} 2018{,} 203{,} 26--33){,} and ASP presents a more obvious enhancement effect than MOA. The mechanism of NPF indicates that ASP could contribute to cluster formation as a ``participator'' which is different from the ``catalytic'' role of MOA at 238 K. These new insights are helpful to understand the mechanism of NPF involving organic compounds with multiple functional groups{,} especially the abundant amino acids{,} such as the ASP{,} in the urban/suburban areas with intensive human activities and industrial productions and therefore the abundant sources of amino acids. Furthermore{,} the NPF of the SA--A-based system involving amino acid should be considered when assessing the environmental risk of amino acid.},
	annote = {cite-code, cite-model},
	author = {Liu, Jiarong and Liu, Ling and Rong, Hui and Zhang, Xiuhui},
	date-added = {2021-04-21 18:49:43 -0400},
	date-modified = {2021-04-21 18:49:50 -0400},
	doi = {10.1039/D0CP06472F},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups},
	url = {http://dx.doi.org/10.1039/D0CP06472F},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP06472F}}

@article{Suarez:2021tc,
	abstract = {We report the synthesis and characterization of a fullerene-steroid hybrid that contains H(2) {\char64}C(60) and a dehydroepiandrosterone moiety synthesized by a cyclopropanation reaction with 76 {\%} yield. Theoretical calculations at the DFT-D3(BJ)/PBE 6-311G(d,p) level predict the most stable conformation and that the saturation of a double bond is the main factor causing the upfield shielding of the signal appearing at -3.13 ppm, which corresponds to the H(2) located inside the fullerene cage. Relevant stereoelectronic parameters were also investigated and reinforce the idea that electronic interactions must be considered to develop studies on chemical-biological interactions. A molecular docking simulation predicted that the binding energy values for the protease-hybrid complexes were -9.9 kcal/mol and -13.5 kcal/mol for PL(pro) and 3CL(pro) respectively, indicating the potential use of the synthesized steroid-H(2) {\char64}C(60) as anti-SARS-Cov-2 agent.},
	an = {33540487},
	annote = {cite-code},
	author = {Su{\'a}rez, Margarita and Makowski, Kamil and Lemos, Reinier and Almagro, Luis and Rodr{\'\i}guez, Hortensia and Herranz, Mar{\'\i}a {\'A}ngeles and Molero, Dolores and Ortiz, Orlando and Maroto, Enrique and Albericio, Fernando and Murata, Yasujiro and Mart{\'\i}n, Nazario},
	date = {2021/01/22},
	date-added = {2021-04-21 18:46:42 -0400},
	date-modified = {2021-04-21 18:47:15 -0400},
	db = {PubMed},
	doi = {10.1002/cplu.202000770},
	isbn = {2192-6506},
	j2 = {Chempluschem},
	journal = {ChemPlusChem},
	keywords = {SARS-Cov-2; cyclopropanation; fullerenes; molecular docking; steroid hybrids},
	l2 = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8014820/},
	la = {eng},
	month = {01},
	pages = {10.1002/cplu.202000770},
	publisher = {John Wiley and Sons Inc.},
	title = {An Androsterone-H(2) {\char64}C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2},
	ty = {JOUR},
	u1 = {33540487{$[$}pmid{$]$}},
	u2 = {PMC8014820{$[$}pmcid{$]$}},
	url = {https://pubmed.ncbi.nlm.nih.gov/33540487},
	year = {2021},
	Bdsk-Url-1 = {https://pubmed.ncbi.nlm.nih.gov/33540487},
	Bdsk-Url-2 = {https://doi.org/10.1002/cplu.202000770}}

@article{ALFANO2021491,
	abstract = {Triboelectric charging can strongly influence bulk powder flow behaviour, and hence its characterization is of great interest for safe manufacturing operations. In a recent development, the use of an aerodynamic disperser, employing a pressure pulse to disperse a small powder quantity, shows a great potential for inducing triboelectric charge transfer. We analyse this process by coupled Discrete Element Method and Computational Fluid Dynamics (DEM-CFD) simulations, incorporating triboelectric charge transfer. The simulations are based on property data of glass ballotini as model particles, together with those of α-lactose monohydrate (α-LM) and aspirin, as powders of practical interest. The characteristics of particle-particle and particle-wall collisions are analysed in detail. The analysis shows that pharmaceutical particles charge significantly more than glass ballotini. The charge-to-surface area ratio is remarkably constant and close to its equilibrium value for each test material. Overall, the analysis provides a great insight on the triboelectric charging by aerodynamic dispersion.},
	annote = {cite-code, cite-model},
	author = {Francesca Orsola Alfano and Alberto {Di Renzo} and Francesco Paolo {Di Maio} and Mojtaba Ghadiri},
	date-added = {2021-04-21 18:44:11 -0400},
	date-modified = {2021-04-21 18:44:26 -0400},
	doi = {https://doi.org/10.1016/j.powtec.2021.01.011},
	issn = {0032-5910},
	journal = {Powder Technology},
	keywords = {Triboelectric charging, Powder dispersion, Computational modelling, Pharmaceutical powders, Discrete element method, MFIX-DEM},
	pages = {491-504},
	title = {Computational analysis of triboelectrification due to aerodynamic powder dispersion},
	url = {https://www.sciencedirect.com/science/article/pii/S0032591021000188},
	volume = {382},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0032591021000188},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.powtec.2021.01.011}}

@article{MITROFANOV2021115098,
	abstract = {The conformational mobility of organic molecules largely determines their properties. In this work, we used various theoretical and experimental methods to study the behavior of new complexing agents for trivalent f-elements. We presented a new method of conformational analysis and showed its relationship with complexation in solution. As a result, we proposed a new value Solvent-Corrected Preorganisation Energy (SCPE). The proposed value can be used to assess the efficiency of complexation in the target solvent.},
	annote = {no-access},
	author = {Artem Mitrofanov and Nikolai Andreadi and Petr Matveev and Gladis Zakirova and Nataliya Borisova and Stepan Kalmykov and Vladimir Petrov},
	date-added = {2021-04-21 18:38:19 -0400},
	date-modified = {2021-04-21 18:38:26 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2020.115098},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	pages = {115098},
	title = {An(III)/Ln(III) solvent extraction: Theoretical and experimental investigation of the role of ligand conformational mobility},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732220373402},
	volume = {325},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732220373402},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2020.115098}}

@article{SILVA2021104649,
	abstract = {Five new examples of 9,10-chloro(bromo)-7-amine-spiro[chromeno[4,3-b]quinoline-6,1′-cycloalkanes] --- in which cycloalkanes = cyclopentane, cyclohexane, and cycloheptane --- were synthesized at yields of 42--56%, using a sequential one-pot two-step cyclocondensation reaction of three different scaffolds of 2-aminobenzonitriles and the respective spiro[chroman-2,1′-cycloalkan]-4-ones, and using AlCl3 as the catalyst in a solvent-free method. Subsequently, the five new spirochromeno-quinolines and nine quinolines previously published by us (14 modified tacrine scaffolds) were subjected to AChE and BChE inhibitory activity evaluation. The molecule containing a spirocyclopentane derivative had the highest AChE and BChE inhibitory activity (IC50 = 3.60 and 4.40 μM, respectively), and in general, the non-halogenated compounds were better inhibitors of AChE and BChE than the halogenated molecules. However, the inhibitory potency of compounds 3a-n was weaker than that of tacrine. By molecular docking simulations, it was found that the size of the spirocarbocyclic moieties is inversely proportional to the inhibitory activity of the cholinesterases, probably because an increase in the size of the spirocyclic component sterically hindered the interaction of tacrine derivatives with the active site of tested cholinesterases. The findings obtained here may help in the design and development of new anticholinesterase drugs.},
	annote = {no-access},
	author = {Let{\'\i}cia B. Silva and Pablo A. Nogara and Paula T. Halmenschelager and J{\'e}ssica C. Alvim and Fernanda D'A. Silva and Sarah C. Feitosa and Jo{\~a}o B.T. Rocha and Marcos A.P. Martins and Nilo Zanatta and Helio G. Bonacorso},
	date-added = {2021-04-21 18:37:11 -0400},
	date-modified = {2021-04-21 18:37:20 -0400},
	doi = {https://doi.org/10.1016/j.bioorg.2021.104649},
	issn = {0045-2068},
	journal = {Bioorganic Chemistry},
	keywords = {Alzheimer's disease, Tacrine, Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), Quinolone, Spirochromene, Docking},
	pages = {104649},
	title = {7-Amine-spiro[chromeno[4,3-b]quinoline-6,1′-cycloalkanes]: Synthesis and cholinesterase inhibitory activity of structurally modified tacrines},
	url = {https://www.sciencedirect.com/science/article/pii/S0045206821000250},
	volume = {108},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045206821000250},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.bioorg.2021.104649}}

@article{NEVES202165,
	abstract = {Eugenia lisboae M.A.D. Souza (Myrtaceae) is a species found in the Amazon biome, recently described and has not yet been studied regarding its chemical properties. This study aims to identify the main chemical constituents of crude ethyl acetate and ethanolic extracts from E. lisboae leaves. These crude extracts were fractionated using chromatographic methods (LC and HPLC). The identified compounds are a triterpene (1), three organic acids (2 - 4), and two flavonoids (5 and 6). These structures were determined by analyzing the spectroscopic (NMR and MS) data. Compound 6 was named lisboaeflavanonol A {(−)-2R,3R-dihydrokampferol 3-O-β-d-xylopyranosyl-(1'''→2'')-α-l-rhamnopyranoside}, undescribed in the literature. These were the first compounds described in this matrix, and the chemical composition is in line with chemistry of the Eugenia genus. In addition, preliminary molecular docking analysis indicated lisboaeflavanonol A as a potential inhibitor of 3-chymotrypsin-like cysteine protease (3CLpro) and RNA-dependent RNA polymerase (RdRp), which are important SARS-CoV-2 non-structural proteins (NSPs).},
	annote = {no-access},
	author = {Kidney O.G. Neves and Andrezza S. Ramos and Estevan Rafael D. Bruginski and Afonso D.L. Souza and Rita de C{\'a}ssia S. Nunomura and Francinete R. Campos and Felipe M.A. {da Silva} and Marcos B. Machado},
	date-added = {2021-04-21 18:36:44 -0400},
	date-modified = {2021-04-21 18:36:50 -0400},
	doi = {https://doi.org/10.1016/j.phytol.2021.03.017},
	issn = {1874-3900},
	journal = {Phytochemistry Letters},
	keywords = {Myrtaceae, NMR, HRMS, COVID-19, Molecular docking},
	pages = {65-69},
	title = {Lisboaeflavanonol A: A new flavonoid glycoside obtained from Amazonian Eugenia lisboae},
	url = {https://www.sciencedirect.com/science/article/pii/S187439002100063X},
	volume = {43},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S187439002100063X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.phytol.2021.03.017}}

@article{ijms22020563,
	abstract = {Online Chemical Modeling Environment (OCHEM) was used for QSAR analysis of a set of ionic liquids (ILs) tested against multi-drug resistant (MDR) clinical isolate Acinetobacter baumannii and Staphylococcus aureus strains. The predictive accuracy of regression models has coefficient of determination q2 = 0.66 − 0.79 with cross-validation and independent test sets. The models were used to screen a virtual chemical library of ILs, which was designed with targeted activity against MDR Acinetobacter baumannii and Staphylococcus aureus strains. Seven most promising ILs were selected, synthesized, and tested. Three ILs showed high activity against both these MDR clinical isolates.},
	annote = {cite-code},
	article-number = {563},
	author = {Semenyuta, Ivan V. and Trush, Maria M. and Kovalishyn, Vasyl V. and Rogalsky, Sergiy P. and Hodyna, Diana M. and Karpov, Pavel and Xia, Zhonghua and Tetko, Igor V. and Metelytsia, Larisa O.},
	date-added = {2021-04-21 18:35:34 -0400},
	date-modified = {2021-04-21 18:36:01 -0400},
	doi = {10.3390/ijms22020563},
	issn = {1422-0067},
	journal = {International Journal of Molecular Sciences},
	number = {2},
	pubmedid = {33429999},
	title = {Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii and Staphylococcus aureus},
	url = {https://www.mdpi.com/1422-0067/22/2/563},
	volume = {22},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1422-0067/22/2/563},
	Bdsk-Url-2 = {https://doi.org/10.3390/ijms22020563}}

@article{SZENTE2021118011,
	abstract = {Veklury{\texttrademark} by Gilead Sciences, Inc., containing antiviral drug, remdesivir (REM) has received emergency authorization in the USA and in Europe for COVID-19 therapy. Here, for the first time, we describe details of the non-covalent, host-guest type interaction between REM and the solubilizing excipient, sulfobutylether-beta-cyclodextrin (SBECD) that results in significant solubility enhancement. Complete amorphousness of the cyclodextrin-enabled REM formulation was demonstrated by X-ray diffraction, thermal analysis, Raman chemical mapping and electron microscopy/energy dispersive spectroscopy. The use of solubilizing carbohydrate resulted in a 300-fold improvement of the aqueous solubility of REM, and enhanced dissolution rate of the drug enabling the preparation of stable infusion solutions for therapy. 2D ROESY NMR spectroscopy provided information on the nature of REM--excipient interaction and indicated the presence of inclusion phenomenon and the electrostatic attraction between anionic SBECD and nitrogen-containing REM in aqueous solution.},
	author = {Lajos Szente and Istv{\'a}n Pusk{\'a}s and Tam{\'a}s Sohajda and Erzs{\'e}bet Varga and Panna Vass and Zsombor Krist{\'o}f Nagy and Attila Farkas and Bianka V{\'a}rnai and Szabolcs B{\'e}ni and Eszter Hazai},
	date-added = {2021-04-21 18:33:48 -0400},
	date-modified = {2021-04-21 18:33:48 -0400},
	doi = {https://doi.org/10.1016/j.carbpol.2021.118011},
	issn = {0144-8617},
	journal = {Carbohydrate Polymers},
	keywords = {Remdesivir, Solubilization, Sulfobutylether-beta-cyclodextrin, Inclusion, Electrostatic interaction, X-ray diffraction, Differential scanning calorimetry, RAMAN-mapping, 2D ROESY NMR},
	pages = {118011},
	title = {Sulfobutylether-beta-cyclodextrin-enabled antiviral remdesivir: Characterization of electrospun- and lyophilized formulations},
	url = {https://www.sciencedirect.com/science/article/pii/S0144861721003982},
	volume = {264},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0144861721003982},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.carbpol.2021.118011}}

@article{GOMES2021110418,
	abstract = {Exposure of materials to blood can result in numerous interactions such as plasma protein adsorption, blood cell activation, platelet adhesion, and thrombotic reactions. Although strategies to minimize the blood-immune response with the coating surface of these biomaterials are being developed, many of the specific factors that trigger this immune response are still unknown. Among the approaches to overcome this situation, the surface modification by zwitterionic molecules is promising due to their recognized biocompatibility and anti-fouling properties. Here we present a computational study on the structural, electronic, and reactivity properties of a series of anti-fouling zwitterionic molecules containing sulfobetaine, carboxybetaine and phosphorylcholine groups with distinct anchoring segments. Details on the adsorption and anchoring of these molecules on SiO2 model systems as well as their interaction with water molecules were investigated. The results indicate that the evaluation of local softness matching can bring valuable information regarding the anchoring processes and stability of zwitterionic molecules. In addition, it is shown that the analysis of the frontier levels of the compound's components defines an effective and cheap approach for the proposition and identification of new/improved systems.},
	annote = {cite-code},
	author = {O.P. Gomes and A. Batagin-Neto and P.N. Lisboa-Filho},
	date-added = {2021-04-21 18:32:51 -0400},
	date-modified = {2021-04-21 18:33:31 -0400},
	doi = {https://doi.org/10.1016/j.commatsci.2021.110418},
	issn = {0927-0256},
	journal = {Computational Materials Science},
	keywords = {Molecular modelling, Zwitterionic molecules, Biomaterials, Surface modification},
	pages = {110418},
	title = {The evaluation of anchoring processes and chemical stability of zwitterionic molecules via local reactivity indexes},
	url = {https://www.sciencedirect.com/science/article/pii/S0927025621001439},
	volume = {193},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0927025621001439},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.commatsci.2021.110418}}

@article{GAJEWICZSKRETNA2021111738,
	abstract = {With an ever-increasing number of synthetic chemicals being manufactured, it is unrealistic to expect that they will all be subjected to comprehensive and effective risk assessment. A shift from conventional animal testing to computer-aided methods is therefore an important step towards advancing the environmental risk assessments of chemicals. The aims of this study are two-fold: firstly, it examines the relationships between structural and physicochemical features of a diverse set of organic chemicals, and their acute aquatic toxicity towards Daphnia magna and Oryzias latipes using a classification tree approach. Secondly, it compares the efficiency and accuracy of the predictions of two modeling schemes: local models that are inherently restricted to a smaller subset of structurally-related substances, and a global model that covers a wider chemical space and a number of modes of toxic action. The classification tree-based models differentiate the organic chemicals into either 'highly toxic' or 'low to non-toxic' classes, based on internal and external validation criteria. These mechanistically-driven models, which demonstrate good performance, reveal that the key factors driving acute aquatic toxicity are lipophilicity, electrophilic reactivity, molecular polarizability and size. A comparative analysis of the performance of the two modeling schemes indicates that the local models, trained on homogeneous data sets, are less error prone, and therefore superior to the global model. Although the global models showed worse performance metrics compared to the local ones, their applicability domain is much wider, thereby significantly increasing their usefulness in practical applications for regulatory purposes. This demonstrates their advantage over local models and shows they are an invaluable tool for modeling heterogeneous chemical data sets.},
	annote = {cite-code, cite-model},
	author = {Agnieszka Gajewicz-Skretna and Maciej Gromelski and Ewelina Wyrzykowska and Ayako Furuhama and Hiroshi Yamamoto and Noriyuki Suzuki},
	date-added = {2021-04-21 18:30:40 -0400},
	date-modified = {2021-04-21 18:31:04 -0400},
	doi = {https://doi.org/10.1016/j.ecoenv.2020.111738},
	issn = {0147-6513},
	journal = {Ecotoxicology and Environmental Safety},
	keywords = {Acute aquatic toxicity, Industrial organic chemicals, Global/local models, Classification tree, Hierarchical clustering analysis},
	pages = {111738},
	title = {Aquatic toxicity (Pre)screening strategy for structurally diverse chemicals: global or local classification tree models?},
	url = {https://www.sciencedirect.com/science/article/pii/S014765132031575X},
	volume = {208},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S014765132031575X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ecoenv.2020.111738}}

@article{YU2021130021,
	abstract = {Surface oxygen-containing functional groups (OFGs) at different sites of carbonaceous materials showed different effects on the normalized monolayer adsorption capacity (QBET/A) obtained from the modified BET model. The OFGs on mesoporous surfaces inhibited the adsorption via the water competition, whereas those on the external surface promoted the adsorption due to the enhanced hydrophobic driving force and electrostatic forces, as analyzed from the adsorption molar free energy. Multiple linear relationships were established between the monolayer adsorption capacity QBET/A and the amounts of OFGs on mesoporous and the external surfaces ([O]meso and [O]external, respectively). The properties of aromatic adsorbate compounds, the polar area radio of aromatic molecule to water (PAad/w), and the log Kow together influenced the inhibition or promotion effects of OFGs. These results would allow predictions of adsorption behavior of aromatic compounds on carbonaceous materials on the basis of OFGs parameters. Theoretical calculations and simulations projected the configuration of aromatic molecules being parallel to the graphene sheets of carbonaceous materials. The symmetry-adapted perturbation theory (SAPT) energy decomposition showed that the electrostatic forces intensified with the increase of adsorbate polarity. These analyses revealed that the electrostatic forces were enhanced in the presence of OFGs and that the π-π EDA (electron donor-acceptor) was the main force.},
	annote = {cite-code},
	author = {Qi Yu and Jingyi Feng and Jie Li and Anfei He and G. Daniel Sheng},
	date-added = {2021-04-21 18:28:55 -0400},
	date-modified = {2021-04-21 18:29:59 -0400},
	doi = {https://doi.org/10.1016/j.chemosphere.2021.130021},
	issn = {0045-6535},
	journal = {Chemosphere},
	keywords = {Carbonaceous material, Oxygen-containing functional group, Mesoporous and external surface, Adsorption capacity, Predictive quantitative correlation},
	pages = {130021},
	title = {Mechanisms of aromatic molecule - Oxygen-containing functional group interactions on carbonaceous material surfaces},
	url = {https://www.sciencedirect.com/science/article/pii/S0045653521004902},
	volume = {275},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045653521004902},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.chemosphere.2021.130021}}

@article{D0DT04198J,
	abstract = {A new heterotrinuclear (d--f--d) complex [Eu(btfa)31c] (btfa = 4{,}4{,}4-trifluoro-1-phenyl-1{,}3-butanedione and 1c = [(Ph)(Et3P)2Pt--CC--R--CC--Pt(Et3P)2(Ph)] (R = 2{,}2′-bipyridine-5{,}5′-diyl) has been synthesized by utilizing the N{,}N-donor sites of the organometallic chromophore. The complex was characterized by analytical and spectroscopic methods. Photophysical properties of the complex were analysed in detail using both steady-state and time-resolved emission and excitation spectroscopy. The optical absorption spectrum of the complex is dominated by the spin allowed π--π* transitions of the btfa and 1c units in the UV--visible region (200--418 nm) and thus is excitable over a wide range of wavelengths across the UV into the visible region of the electromagnetic spectrum. The complex displays typical red Eu(iii) emission when excited at 345 nm. However{,} it also shows green emission when excited at 464 nm and{,} thus could be an interesting candidate for full colour display applications. The change in the colour could be a result of the high value of the energy back-transfer rate (6.73 × 105 s−1) from the triplet state of the organometallic chromophore to the 5D1 state of Eu(iii). Judd--Ofelt (J--O) intensity parameters (Ω2 and Ω4){,} radiative (AR){,} non-radiative (AR) decay rates and intrinsic quantum yield (QEuEu) have been calculated.},
	author = {Al-Busaidi, Idris Juma and Ilmi, Rashid and Dutra, Jos{\'e} D. L. and Oliveira, Willyan F. and Haque, Ashanul and Al Rasbi, Nawal K. and Marken, Frank and Raithby, Paul R. and Khan, Muhammad S.},
	date-added = {2021-04-21 18:27:15 -0400},
	date-modified = {2021-04-21 18:27:15 -0400},
	doi = {10.1039/D0DT04198J},
	issue = {4},
	journal = {Dalton Trans.},
	pages = {1465-1477},
	publisher = {The Royal Society of Chemistry},
	title = {Utilization of a Pt(ii) di-yne chromophore incorporating a 2{,}2′-bipyridine-5{,}5′-diyl spacer as a chelate to synthesize a green and red emitting d--f--d heterotrinuclear complex},
	url = {http://dx.doi.org/10.1039/D0DT04198J},
	volume = {50},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0DT04198J}}

@article{doi:10.1080/10426507.2021.1901703,
	annote = {no-access},
	author = {О. L. Kobzar and Yu. V. Shulha and V. M. Buldenko and G. P. Mrug and M. V. Kolotylo and O. V. Stanko and P. P. Onysko and А. I. Vovk},
	date-added = {2021-04-21 18:24:46 -0400},
	date-modified = {2021-04-21 18:25:31 -0400},
	doi = {10.1080/10426507.2021.1901703},
	eprint = {https://doi.org/10.1080/10426507.2021.1901703},
	journal = {Phosphorus, Sulfur, and Silicon and the Related Elements},
	number = {0},
	pages = {1-7},
	publisher = {Taylor & Francis},
	title = {Alkyl and aryl α-ketophosphonate derivatives as photoactive compounds targeting glutathione S-transferases},
	url = {https://doi.org/10.1080/10426507.2021.1901703},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/10426507.2021.1901703}}

@article{D0RA07646E,
	abstract = {Flat molecules like phenanthroline derivatives intercalate between base pairs of deoxyribonucleic acid and produce cytotoxic effects against tumoral cells. Elucidating the way of intercalation and its modulation on their efficiency by substitution still remains a challenging topic of research. In this work we analysed the intercalation via the major groove of methylated derivatives of phenanthroline{,} in different number and position{,} between guanine--cytosine base pairs. We studied our systems by using semi-empirical methods and density functional theory including dispersion corrections with the PM6-DH2 Hamiltonian and the B3LYP-D3 functional. We explored the geometry and electronic structure by means of the quantum theory of atoms in molecules and non-covalent interactions index analyses{,} whereas the interaction energy was estimated by means of two different approaches: one taking into account the results from the quantum theory of atoms in molecules analysis and the other based on the so-called energy decomposition analysis. The effect of solvation was also taken into consideration. Our studies show that CH/π and CH/n interactions by means of the --CH3 groups of methylated phen follow a clear pattern for any number of --CH3 groups and their position in the methylated phen ligand. That is{,} they try to produce the CH/π and CH/n interactions with the O and N heteroatoms of the base pairs and with the O atoms of the sugar and phosphate backbone. These findings suggest that the modulation of the intercalation of ligands that are able to form CH/π and CH/n weak interactions with the deoxyribonucleic acid is ruled not only by the number and position of the substitutions of the ligands but also by some key sites{,} which are the O and N atoms of the deoxyribonucleic acid in our analysed systems. It suggests some key and lock mechanism in which the interacting fragments fit like puzzle pieces in order to achieve the optimal interaction for the stabilization of the system. Interaction energies were calculated by using different approaches which converged to similar trends about the number and position of the --CH3 groups. The important weight of the CH/H interactions in the total interaction energy must be highlighted.},
	annote = {cite-code, cite-model},
	author = {S{\'a}nchez-Gonz{\'a}lez, {\'A}ngel and Gil, Adri{\`a}},
	date-added = {2021-04-21 18:18:52 -0400},
	date-modified = {2021-04-21 18:19:01 -0400},
	doi = {10.1039/D0RA07646E},
	issue = {3},
	journal = {RSC Adv.},
	pages = {1553-1563},
	publisher = {The Royal Society of Chemistry},
	title = {Elucidating the intercalation of methylated 1{,}10-phenanthroline with DNA: the important weight of the CH/H interactions and the selectivity of CH/π and CH/n interactions},
	url = {http://dx.doi.org/10.1039/D0RA07646E},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0RA07646E}}

@article{QIN2021115798,
	abstract = {The binding of PAHs with DNA to form PAH-DNA adducts is a crucial step in PAH-induced carcinogenesis. How functional groups affect this binding is largely unknown. Here, we observed that functional group substitutions strongly inhibited PAH-DNA binding. Additionally, --OH substitution has the most potent inhibitory effect as it causes the smallest change in the electrostatic surface potential. Fourier transform infrared spectroscopy and molecular docking analyses demonstrated that PAH derivatives bind with guanine via intercalation and groove binding and then non-specifically insert into the major/minor grooves of DNA. Quantum chemical calculations suggested that hydrogen/halogen bonding may be essential in affecting the binding of functional group-substituted PAHs with DNA. It was further revealed that Log KOA and the PAH derivatives' melting points correlated significantly with binding affinity, implying that changes in the physicochemical characteristics are important factors. This study opens a new window for understanding the relationship between highly toxic PAH derivatives and genetic materials.},
	annote = {no-access},
	author = {Chao Qin and Xiaojie Hu and Bing Yang and Juan Liu and Yanzheng Gao},
	date-added = {2021-04-21 18:17:21 -0400},
	date-modified = {2021-04-21 18:17:33 -0400},
	doi = {https://doi.org/10.1016/j.envpol.2020.115798},
	issn = {0269-7491},
	journal = {Environmental Pollution},
	keywords = {Polycyclic aromatic hydrocarbons, DNA, Functional groups, Binding, Computational chemistry},
	pages = {115798},
	title = {Amino, nitro, chloro, hydroxyl and methyl substitutions may inhibit the binding of PAHs with DNA},
	url = {https://www.sciencedirect.com/science/article/pii/S0269749120364873},
	volume = {268},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0269749120364873},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.envpol.2020.115798}}

@article{Kurfman:2021ub,
	annote = {cite-code, cite-model},
	author = {Kurfman, Luke A. and Odbadrakh, Tuguldur T. and Shields, George C.},
	booktitle = {The Journal of Physical Chemistry A},
	da = {2021/04/07},
	date = {2021/04/07},
	date-added = {2021-04-21 18:16:20 -0400},
	date-modified = {2021-04-21 18:16:58 -0400},
	doi = {10.1021/acs.jpca.1c00872},
	isbn = {1089-5639},
	journal = {The Journal of Physical Chemistry A},
	journal1 = {J. Phys. Chem. A},
	m3 = {doi: 10.1021/acs.jpca.1c00872},
	month = {04},
	publisher = {American Chemical Society},
	title = {Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpca.1c00872},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.1c00872}}

@article{Wang:2021ww,
	annote = {cite-code, cite-model},
	author = {Wang, Rui and Wen, Mingjie and Chen, Xu and Mu, Ruxue and Zeng, Zhaopeng and Chai, Guang and Lily, Makroni and Wang, Zhiyin and Zhang, Tianlei},
	booktitle = {The Journal of Physical Chemistry A},
	da = {2021/04/01},
	date = {2021/04/01},
	date-added = {2021-04-21 18:14:06 -0400},
	date-modified = {2021-04-21 18:15:09 -0400},
	doi = {10.1021/acs.jpca.1c02006},
	isbn = {1089-5639},
	journal = {The Journal of Physical Chemistry A},
	journal1 = {J. Phys. Chem. A},
	m3 = {doi: 10.1021/acs.jpca.1c02006},
	month = {04},
	number = {12},
	pages = {2642--2652},
	publisher = {American Chemical Society},
	title = {Atmospheric Chemistry of CH2OO: The Hydrolysis of CH2OO in Small Clusters of Sulfuric Acid},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpca.1c02006},
	volume = {125},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.1c02006}}

@article{Shi:2021tv,
	annote = {cite-code, cite-model},
	author = {Shi, Mingsong and Wang, Lun and Li, Penghui and Liu, Jiang and Chen, Lijuan and Xu, Dingguo},
	booktitle = {ACS Omega},
	da = {2021/04/15},
	date = {2021/04/15},
	date-added = {2021-04-21 18:13:01 -0400},
	date-modified = {2021-04-21 18:13:30 -0400},
	doi = {10.1021/acsomega.1c00947},
	isbn = {2470-1343},
	journal = {ACS Omega},
	journal1 = {ACS Omega},
	m3 = {doi: 10.1021/acsomega.1c00947},
	month = {04},
	publisher = {American Chemical Society},
	title = {Dasatinib--SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acsomega.1c00947},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acsomega.1c00947}}

@article{Borysenko:2021ub,
	abstract = {Algorithm for generation and assessment of probability of possible reaction pathways for multiple-channel bimolecular interactions is presented. The proposed algorithm comprises a combination of few steps. They include conformational search for reaction intermediate using the molecular mechanics (MMX) approach, based on the obtained conformation construction of structures of transition states and pre-reaction complexes, and calculation activation energies to further determine the probable reaction pathways. The proposed algorithm could be adopted for investigation of chemical and biochemical reactions of different types. Here, we have considered the reaction of bicyclo{$[$}2.2.1{$]$}hept-5-en-endo-2-ylmethylamine (1) with glycidyl ether (2) in a neutral environment that proceeds through SN2-like mechanism forming bipolar ion (3) which is a good starting point for identification of the reaction channels. Conformational properties of intermediate (3) have been investigated using stochastic conformational search. From the 95 localized conformations within 10 kcal/mol of global minimum that have been obtained, 63 unique transition state conformations were generated and optimized by using the PM7 and M062X/6-31G(d) methods for accurate estimation of overall rate constant of reaction. The most energetically favorable pathways have been investigated at the M062X/6-31G(d) level of theory taking into account the influence of solvent.},
	annote = {cite-code},
	author = {Borysenko, Iryna O. and Sviatenko, Liudmyla K. and Okovytyy, Sergiy I. and Leszczynski, Jerzy},
	da = {2021/04/01},
	date-added = {2021-04-21 18:12:19 -0400},
	date-modified = {2021-04-21 18:12:23 -0400},
	doi = {10.1007/s11224-020-01663-0},
	id = {Borysenko2021},
	isbn = {1572-9001},
	journal = {Structural Chemistry},
	number = {2},
	pages = {581--589},
	title = {Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s11224-020-01663-0},
	volume = {32},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s11224-020-01663-0}}

@article{Acelas:hb7966,
	abstract = {The title heterocyclic compound, C${\sb 20}$H${\sb 27}$N, has been prepared in good yield (72%) {\it via} a BiCl${\sb 3}$-catalyzed cationic Povarov reaction between {\it N}-propargyl-4-methyl{\-}aniline and ({$\pm$})-citronellal. The X-ray single-crystal study indicates that the structure consists of mol{\-}ecules connected by C{---}H{$\cdots$}{$\pi$} contacts to produce chains, which pack in a sandwich{--}herringbone fashion along the {\it b}-axis direction. Hirshfeld surface analysis indicates that H{$\cdots$}H inter{\-}actions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total inter{\-}action energy.},
	annote = {cite-code, cite-model},
	author = {Acelas, Mauricio and Dugarte-Dugarte, Analio and Romero Boh{\'{o}}rquez, Arnold R. and Henao, Jos{\'{e}} Antonio and Delgado, Jos{\'{e}} Miguel and D{\'\i}az de Delgado, Graciela},
	date-added = {2021-04-21 18:07:40 -0400},
	date-modified = {2021-04-21 18:08:14 -0400},
	doi = {10.1107/S2056989021001183},
	journal = {Acta Crystallographica Section E},
	keywords = {octahydroacridine, Povarov reaction, Hirshfeld surface, energy frameworks, DFT calculations, spectroscopic characterization, crystal structure},
	month = {Mar},
	number = {3},
	pages = {226--232},
	title = {{Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of {\it trans}-3,7,9,9-tetra{\-}methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa{\-}hydro{\-}acridine}},
	url = {https://doi.org/10.1107/S2056989021001183},
	volume = {77},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1107/S2056989021001183}}

@article{D0CP06718K,
	abstract = {Hydrogen bonds (HBs) play a crucial role in the physicochemical properties of ionic liquids (ILs). To date{,} HBs between cations and anions (Ca--An) or between cations (Ca--Ca) in ILs have been reported extensively. Here{,} we provided DFT evidence for the existence of HBs between anions (An--An) in the IL 1-(2-hydroxyethyl)-3-methylimidazolium 4-(2-hydroxyethyl)imidazolide [HEMIm][HEIm]. The thermodynamic stabilities of anionic{,} cationic{,} and H2O dimers together with ionic pairs were studied using potential energy scans. The results show that the cation--anion pair is the most stable one{,} while the HB in the anionic dimer possesses similar thermodynamic stability to the water dimer. The further geometric{,} spectral and electronic structure analyses demonstrate that the inter-anionic HB meets the general theoretical criteria of traditional HBs. The strength order of four HBs in complexes is cation--anion pair > H2O dimer ≈ cationic dimer > anionic dimer. The energy decomposition analysis indicates that induction and dispersion interactions are the crucial factors to overcome strong Coulomb repulsions{,} forming inter-anionic HBs. Finally{,} the presence of inter-anionic HBs in the ionic cluster has been confirmed by a global minimum search for a system containing two ionic pairs. Even though hydroxyl-functionalized cations are more likely to form HBs with anions{,} there are still inter-anionic HBs between hydroxyl groups in the low-lying structures. Our studies broaden the understanding of HBs in ionic liquids and support the recently proposed concept of anti-electrostatic HBs.},
	annote = {cite-code},
	author = {Chen, Junwu and Dong, Kun and Liu, Lei and Zhang, Xiangping and Zhang, Suojiang},
	date-added = {2021-04-21 18:05:58 -0400},
	date-modified = {2021-04-21 18:06:02 -0400},
	doi = {10.1039/D0CP06718K},
	issue = {12},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {7426-7433},
	publisher = {The Royal Society of Chemistry},
	title = {Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study},
	url = {http://dx.doi.org/10.1039/D0CP06718K},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP06718K}}

@article{Li:2021ur,
	annote = {cite-code, cite-model},
	author = {Li, Qiang and Wittreich, Gerhard and Wang, Yifan and Bhattacharjee, Himaghna and Gupta, Udit and Vlachos, Dionisios G.},
	booktitle = {ACS Sustainable Chemistry \& Engineering},
	da = {2021/03/01},
	date = {2021/03/01},
	date-added = {2021-04-21 18:03:24 -0400},
	date-modified = {2021-04-21 18:05:05 -0400},
	doi = {10.1021/acssuschemeng.0c08856},
	journal = {ACS Sustainable Chemistry \& Engineering},
	journal1 = {ACS Sustainable Chem. Eng.},
	m3 = {doi: 10.1021/acssuschemeng.0c08856},
	month = {03},
	number = {8},
	pages = {3043--3049},
	publisher = {American Chemical Society},
	title = {Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acssuschemeng.0c08856},
	volume = {9},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acssuschemeng.0c08856}}

@article{WANKAR2021119629,
	abstract = {The present work envisioned to synthesize europium complexes [Eu-(L)3-phen] (where, L is 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione (TFB), phen-1,10 -phenanthroline) and its hybrids via embedding pure complex into silica and PMMA. The sol--gel method was adopted for incorporating europium complex into silica matrix as [Eu-(L)3-phen]-silica and this method was proved to be highly effective and excellent approach for obtaining such lanthanide hybrid material. Another hybrid was prepared by incorporating complex into PMMA (polymethyl methyl acrylate), an organic polymer, transformed into flexible thin film. The structure of the [Eu-(L)3-phen] was elucidated using various spectroscopic techniques, moreover Sparkle model calculation were utilized for prediction of ground state geometry. The photophysical properties of pure complex [Eu-(L)3-phen] and its hybrids were studied in detail and compared. The incorporation of pure complex into PMMA is highly supportive to enhance the stability of complex as evident from enhanced luminescent intensity, intensity ratio value 6.52, longer lifetime value 842μs and higher quantum efficiency 77% over pure complex. The organic polymer PMMA is expected to interact well with europium complex via antenna effect. The use of such inorganic and organic entities for hybrid preparation purposefully overcomes the flaws of lanthanide complexes in terms of thermal stability and mechanical strength. The promising and fascinating properties of synthesized lanthanide hybrids are fruitful in material research.},
	annote = {no-access},
	author = {Sneha Wankar and Imran Khan and Umar Jan Pandit},
	date-added = {2021-04-21 18:02:13 -0400},
	date-modified = {2021-04-21 18:02:17 -0400},
	doi = {https://doi.org/10.1016/j.saa.2021.119629},
	issn = {1386-1425},
	journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
	keywords = {Luminescent hybrid, Silica, Europium, PMMA, Luminescence},
	pages = {119629},
	title = {Exploration of photophysical behavior of lanthanide complex and its hybrids},
	url = {https://www.sciencedirect.com/science/article/pii/S1386142521002055},
	volume = {254},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386142521002055},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2021.119629}}

@article{atmos12030397,
	abstract = {Benzaldehydes are components of atmospheric aerosol that are poorly represented in current vapour pressure predictive techniques. In this study the solid state (PSsat) and sub-cooled liquid saturation vapour pressures (PLsat) were measured over a range of temperatures (298--328 K) for a chemically diverse group of benzaldehydes. The selected benzaldehydes allowed for the effects of varied geometric isomers and functionalities on saturation vapour pressure (Psat) to be probed. PSsat was measured using Knudsen effusion mass spectrometry (KEMS) and PLsat was obtained via a sub-cooled correction utilising experimental enthalpy of fusion and melting point values measured using differential scanning calorimetry (DSC). The strength of the hydrogen bond (H-bond) was the most important factor for determining PLsat when a H-bond was present and the polarisability of the compound was the most important factor when a H-bond was not present. Typically compounds capable of hydrogen bonding had PLsat 1 to 2 orders of magnitude lower than those that could not H-bond. The PLsat were compared to estimated values using three different predictive techniques (Nannoolal et al. vapour pressure method, Myrdal and Yalkowsky method, and SIMPOL). The Nannoolal et al. vapour pressure method and the Myrdal and Yalkowsky method require the use of a boiling point method to predict Psat. For the compounds in this study the Nannoolal et al. boiling point method showed the best performance. All three predictive techniques showed less than an order of magnitude error in PLsat on average, however more significant errors were within these methods. Such errors will have important implications for studies trying to ascertain the role of these compounds on aerosol growth and human health impacts. SIMPOL predicted PLsat the closest to the experimentally determined values.},
	annote = {cite-code, cite-model},
	article-number = {397},
	author = {Shelley, Petroc and Bannan, Thomas J. and Worrall, Stephen D. and Alfarra, M. Rami and Percival, Carl J. and Garforth, Arthur and Topping, David},
	date-added = {2021-04-21 18:01:18 -0400},
	date-modified = {2021-04-21 18:01:38 -0400},
	doi = {10.3390/atmos12030397},
	issn = {2073-4433},
	journal = {Atmosphere},
	number = {3},
	title = {Measured Solid State and Sub-Cooled Liquid Vapour Pressures of Benzaldehydes Using Knudsen Effusion Mass Spectrometry},
	url = {https://www.mdpi.com/2073-4433/12/3/397},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2073-4433/12/3/397},
	Bdsk-Url-2 = {https://doi.org/10.3390/atmos12030397}}

@article{open-access-prepub,
	annote = {cite-code, cite-model},
	author = {Maksym Fizer and Mikhailo Slivka and Oksana Fizer},
	date-added = {2021-04-21 17:58:52 -0400},
	date-modified = {2021-04-21 18:01:00 -0400},
	doi = {10.33263/BRIAC116.1388513892},
	journal = {Biointerface Research in Applied Chemistry},
	title = {Synthetic Strategy and Structure Characterization of a New [1,3]Thiazolo[3,2-b][1,2,4]Triazolium Cationic Surfactant},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.33263/BRIAC116.1388513892}}

@article{ZHAO2021129317,
	abstract = {This study investigated the protective effect and mechanism of action of combined use of rosmarinic acid (RA) and xanthan gum (XG) on the stability of anthocyanins (ACNs) in the presence of l-ascorbic acid (pH 3.0). The addition of RA and XG, alone and in combination, significantly enhanced the color stability of ACNs, and the combined use of RA and XG showed the best effect. FTIR, 1H NMR, AFM and computational molecular simulation analyses revealed that the improvement in ACN stability following the combined addition of RA and XG was due to intermolecular interactions such as hydrogen bonding and van der Waals forces. In the ACN-RA-XG ternary complexes, XG had stronger binding interactions with ACNs than RA. Our findings provide a valuable potential to enhance the stability of ACNs in the presence of ascorbic acid with the combined use of RA and XG.},
	annote = {cite-code},
	author = {Lei Zhao and Fei Pan and Arshad Mehmood and Huimin Zhang and Ashfaq {Ur Rehman} and Jiayi Li and Shuai Hao and Chengtao Wang},
	date-added = {2021-04-21 17:56:50 -0400},
	date-modified = {2021-04-21 17:57:17 -0400},
	doi = {https://doi.org/10.1016/j.foodchem.2021.129317},
	issn = {0308-8146},
	journal = {Food Chemistry},
	keywords = {Anthocyanins, Stability, Noncovalent interaction, Xanthan gum, Rosmarinic acid, Molecular simulation},
	pages = {129317},
	title = {Improved color stability of anthocyanins in the presence of ascorbic acid with the combination of rosmarinic acid and xanthan gum},
	url = {https://www.sciencedirect.com/science/article/pii/S030881462100323X},
	volume = {351},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S030881462100323X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.foodchem.2021.129317}}

@article{GONCALVES2021137570,
	abstract = {In this work, one-step electrochemical synthesis of a supercapacitor with high performance and stability based on carbon nitride and polypyrrole is described. The new composite was easily obtained through the electrodeposition of polypyrrole on the surface of carbon nitride using an aqueous suspension. This material was fully characterized using both theoretical studies and experimental techniques. The sample showed a capacitance value of 810 F g−1 (at 0.2 A g−1), retaining 92% of its initial value after 6000 charge-discharge cycles at 6.0 A g−1. Furthermore, the composite material has a capacitance value of 610 F g−1 at 9.0 A g−1. To explain these results, it was used impedance spectroscopy and DFT calculations. The computational calculations showed the formation of hydrogen bonds between the NH of the polypyrrole and the π-system of the carbon nitride which stabilized the structures. Besides, a planarization effect could also be observed over the polypyrrole chains. Both results are supported by the experimental data collected from the impedance experiments.},
	annote = {cite-code, cite-model},
	author = {R. Gon{\c c}alves and R.S. Paiva and T.M. Lima and M.W. Paix{\~a}o and E.C. Pereira},
	date-added = {2021-04-21 17:55:36 -0400},
	date-modified = {2021-04-21 17:56:10 -0400},
	doi = {https://doi.org/10.1016/j.electacta.2020.137570},
	issn = {0013-4686},
	journal = {Electrochimica Acta},
	keywords = {Carbon nitride, DFT theoretical modelling, Electrosynthesis, One-step synthesis, Polypyrrole, Supercapacitor},
	pages = {137570},
	title = {Carbon nitride/polypyrrole composite supercapacitor: Boosting performance and stability},
	url = {https://www.sciencedirect.com/science/article/pii/S0013468620319630},
	volume = {368},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0013468620319630},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.electacta.2020.137570}}

@article{FIZER2021107800,
	abstract = {3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano [4,3-b]chromene-9-carboxylic acid is a structurally well-characterized fulvic acid (FA) capable to act as a polyfunctional bidentate ligand in the complexes with metal ions. Investigations of the formation mechanisms and structure of the above-mentioned FA complexes with bivalent metals [Cd(II), Cu(II), Mg(II), Ni(II), Pb(II) and Zn(II)] are presently an actual and trending topic in the modern chemistry of humic and fulvic acids. Furthermore, the importance of the theoretical DFT investigations of binding of metals with fulvic acids is stipulated by the lack of the relevant experimental structural data for such complexes. The quantum chemical calculations have shown that, of the four possible FA tautomers, the two FA forms are more stable. The wavefunction analysis and computed reactivity descriptors (electrostatic potential, Hirshfeld surface analysis, natural population analysis charges, and condensed Fukui indexes) give the insight on the properties and reactive ability of these two different forms of the FA. The computed thermochemical parameters of the ion-exchange reaction explain the metal binding affinity and selectivity of the FA forms.},
	annote = {no-access},
	author = {Maksym Fizer and Vasyl Sidey and Stepan Milyovich and Oksana Fizer},
	date-added = {2021-04-21 17:40:40 -0400},
	date-modified = {2021-04-21 17:40:45 -0400},
	doi = {https://doi.org/10.1016/j.jmgm.2020.107800},
	issn = {1093-3263},
	journal = {Journal of Molecular Graphics and Modelling},
	keywords = {Fulvic acid, Fukui function, Reactivity, Transition metals complexes, Structure},
	pages = {107800},
	title = {A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn},
	url = {https://www.sciencedirect.com/science/article/pii/S1093326320305891},
	volume = {102},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1093326320305891},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jmgm.2020.107800}}

@article{Barboza:2021vn,
	abstract = {Conjugated polymers have been considered promising candidates for applications in chemical sensors, mainly due to their high versatility of synthesis, low cost, light weight, and suitable optoelectronic properties. In this context, polythiophene (PT) derivatives have been successfully employed. However, at the same time that the versatility of the synthesis allows the production of varied derivatives, the complexity of interactions with analytes hinders an efficient design of compounds with improved sensing properties. In the present report, electronic structure calculations were employed to identify promising PT derivatives for chemical sensor applications. Structural, optoelectronic, and reactivity properties of a set of branched PT derivatives were evaluated. Adsorption studies considering different gaseous compounds were conducted for selected systems. The results suggest that an appropriate choice of the side groups can lead to derivatives with improved sensorial properties. In particular, PT-CN derivative was identified as the most promising compound for high sensitive chemical sensors towards SO2 and NH3 analytes.},
	annote = {cite-code},
	author = {Barboza, Bruno Hori and Gomes, Orisson Ponce and Batagin-Neto, Augusto},
	da = {2021/01/07},
	date-added = {2021-04-21 17:38:31 -0400},
	date-modified = {2021-04-21 17:38:51 -0400},
	doi = {10.1007/s00894-020-04632-w},
	id = {Barboza2021},
	isbn = {0948-5023},
	journal = {Journal of Molecular Modeling},
	number = {1},
	pages = {17},
	title = {Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s00894-020-04632-w},
	volume = {27},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00894-020-04632-w}}

@article{CHAMORROPOSADA2021108169,
	abstract = {A polymeric carbon nitride thin film has