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@article{Paula:2021vn,
	abstract = {Protein kinases (in this case, HER-2 and EGFR) are involved in cancer-related diseases. Some reports have shown unique CoMFA models using the sum of activities expressed as pIC50 (-log IC50), as the classical CoMFA technique would not be the best strategy to construct models for multitarget therapy considering that the molecular alignment will not be the same for different targets. An alternative for this problem is the use of Topomer-CoMFA, a variation of CoMFA, which does not require the alignment step in the generation of 3D models. In this study, we propose the combined use of the sum of activities and Topomer-CoMFA for the construction of a unique dual 3D model considering the inhibitory activities against EGFR and HER-2. For this, 88 compounds from the literature were divided into two groups: training (71) and test (17) sets. The biological activity of each compound, expressed as IC50 for EGFR and HER-2, was transformed into pIC50, summed, and used as the dependent variable in the Topomer-CoMFA analyses. The obtained model was considered statistically robust in the prediction of the dual activity of new compounds. Finally, based on the obtained model, we proposed structural modifications to some of the compounds used to improve the biological data. From the 3D model, we suggested new derivative compounds with improved biological activity for both targets. Therefore, the combination of the techniques proposed in this study proves to be a good strategy to construct better statistical models that can predict biological activities in multitarget systems.},
	annote = {gui=sybylx},
	author = {de Paula, Heberth and Angelo, Rafaela Molina and Honorio, Kathia Maria},
	da = {2021/08/07},
	date-added = {2021-08-09 18:21:21 -0400},
	date-modified = {2021-08-09 18:21:40 -0400},
	doi = {10.1007/s00894-021-04852-8},
	id = {de Paula2021},
	isbn = {0948-5023},
	journal = {Journal of Molecular Modeling},
	number = {9},
	pages = {239},
	title = {Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s00894-021-04852-8},
	volume = {27},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00894-021-04852-8}}

@article{no-bib8,
	annote = {gui=chem3d},
	author = {Afsar Jahan and Brij Kishore Sharma and Vishnu Dutt Sharma},
	date-added = {2021-08-09 18:19:12 -0400},
	date-modified = {2021-08-09 18:20:24 -0400},
	doi = {10.30574/gscbps.2021.16.1.0199},
	journal = {GSC Biological and Pharmaceutical Sciences},
	title = {Quantitative structure-activity relationship study on the MMP-13 inhibitory activity of fused pyrimidine derivatives possessing a 1,2,4-Triazol-3-yl group as a ZBG},
	year = {2021}}

@article{Rodrigues:2021tu,
	abstract = {The natural gas is mainly composed by methane, ethane, propane, and contaminants. Among these contaminants, the H2S gas has some specific characteristics such as its toxicity and corrosion, besides reducing the combustion power efficiency of natural gas. In this context, metal--organic frameworks appear as promising materials for purification of natural gas by adsorption, due to their large surface area and pore volume. In this work, Grand Canonical Monte Carlo method was used to study the adsorption and separation of CH4:H2S mixture by IRMOF-1. The adsorption isotherms were computed for the pure components, and at different compositions of binary mixture (90:10, 75:25, 50:50, 25:75, and 10:90). Interaction energy obtained with the semiempirical method confirmed that the inorganic unit is the preferred site for CH4 and H2S adsorption. Moreover, in a gas mixture with 50:50 proportion of CH4:H2S mixture, methane adsorbs preferentially in the inorganic unit only at pressures close to 20 bar. Non-covalent interaction (NCI) analyses indicated that the interactions involving H2S are more effective than that for CH4, due to an electrostatic character in the H2S interaction. The simulations also showed that the separation of gases occurs in all compositions and pressures studied, suggesting that IRMOF-1 has a promising potential for this application.},
	annote = {cite-code, mozyme},
	author = {Rodrigues, Nailton M. and dos Santos, Lucas J. and Rodrigues, Edna S. M. and Martins, Jo{\~a}o B. L.},
	da = {2021/08/07},
	date-added = {2021-08-09 18:17:23 -0400},
	date-modified = {2021-08-09 18:17:29 -0400},
	doi = {10.1007/s00894-021-04863-5},
	id = {Rodrigues2021},
	isbn = {0948-5023},
	journal = {Journal of Molecular Modeling},
	number = {9},
	pages = {240},
	title = {Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s00894-021-04863-5},
	volume = {27},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00894-021-04863-5}}

@article{Shibuta:2021vg,
	annote = {cite-code, gui=winmostar},
	author = {Shibuta, Satoshi and Imamura, Hiroshi and Shibuta, Kota and Judai, Ken},
	booktitle = {The Journal of Physical Chemistry B},
	da = {2021/08/02},
	date = {2021/08/02},
	date-added = {2021-08-07 14:11:07 -0400},
	date-modified = {2021-08-07 14:11:19 -0400},
	doi = {10.1021/acs.jpcb.1c03187},
	isbn = {1520-6106},
	journal = {The Journal of Physical Chemistry B},
	journal1 = {J. Phys. Chem. B},
	m3 = {doi: 10.1021/acs.jpcb.1c03187},
	month = {08},
	publisher = {American Chemical Society},
	title = {Water Depletion Enhanced by Halogenation of Benzene},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpcb.1c03187},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.1c03187}}

@article{D1MA00446H,
	abstract = {Among all pigments found in nature{,} melanin draws considerable attention for bioelectronics applications due to a set of physicochemical properties such as antioxidant activity{,} metal chelation{,} biocompatibility{,} broad-band absorbance throughout the UV-visible region{,} hydration-dependence conductivity and intrinsic and extrinsic free radical character. A better understanding of these properties is a matter of significant importance to improve melanin-based organic devices efficiently. Therefore{,} the origin of melanin free-radical was studied by continuous-wave electron paramagnetic resonance (EPR) spectroscopy at 263 GHz for standard non-functionalized and sulfonated derivatives. Our results indicated that more than one radical species should be evoked to study the free-radical nature of standard and sulfonated melanin. Additionally{,} we also confirm that the free-radical system of sulfonated melanin is similar to non-functionalized melanin. Based on the g-anisotropy analysis{,} we propose which potential units could be responsible for carbon-centered radicals.},
	annote = {cite-code},
	author = {Paulin, Jo{\~a}o Vitor and Batagin-Neto, Augusto and Naydenov, Boris and Lips, Klaus and Graeff, Carlos F. O.},
	date-added = {2021-08-07 14:08:13 -0400},
	date-modified = {2021-08-07 14:08:21 -0400},
	doi = {10.1039/D1MA00446H},
	journal = {Mater. Adv.},
	pages = {-},
	publisher = {RSC},
	title = {High-Field/High-Frequency EPR spectroscopy on synthetic melanin: on the origin of carbon-centered radicals},
	url = {http://dx.doi.org/10.1039/D1MA00446H},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1MA00446H}}

@article{Berezhnytska_Rohovtsov_Horbenko_Fedorov_Trunova_Chyhyrynets_Smola_2021,
	abstractnote = {<p>New complexes of Dy (III) and Gd (III) with b-diketones containing unsaturated and aryl substituents were synthesized. Metal polymers based on synthesized complexes were obtained by the method of radical polymerization. The composition and structure of synthesized complexes and metal polymers are established. It is shown that during polymerization the coordination environment of the central ion remains unchanged. The spectral-luminescent cha-racteristics of the synthesized compounds were studied. The presence of water molecules in the immediate coordination environment causes a low intensity of emission of monomeric dysprosium complexes. In the luminescence spectra of metal polymers, there are bands magnetic dipole transition (4F9 → 6H15/2) and electric dipole transition (4F9 → 6H13/2). The close energies of the triplet level of the ligand and the resonant level of the dysprosium ion cause low emission characteristics of the synthesized dysprosium complexes.</p&gt;},
	author = {Berezhnytska Оeksandra and Rohovtsov , Oleksandr and Horbenko , Artur and Fedorov , Yaroslav and Trunova , Olena and Chyhyrynets , Olena and Smola , Sergey},
	date-added = {2021-08-07 14:05:26 -0400},
	date-modified = {2021-08-07 14:05:26 -0400},
	doi = {10.33609/2708-129X.87.06.2021.97-120},
	journal = {Ukrainian Chemistry Journal},
	month = {Jul.},
	number = {6},
	pages = {97-120},
	title = {THE COORDINATION COMPOUNDS Gd (III) AND Dy(III) WITH SOME β-DIKETONES},
	url = {https://ucj.org.ua/index.php/journal/article/view/324},
	volume = {87},
	year = {2021},
	Bdsk-Url-1 = {https://ucj.org.ua/index.php/journal/article/view/324},
	Bdsk-Url-2 = {https://doi.org/10.33609/2708-129X.87.06.2021.97-120}}

@article{KAYA2021131224,
	abstract = {ABSTRACT
Three new unsymmetric isatin bishydrazone compounds; Comp. I, II, III, were synthesized by the condensation of 3,5-dichloro-salicylaldehyde, 3-bromo-5-chloro-salicylaldehyde, and 3,5-dibromo-salicylaldehyde with isatin monohydrazone, respectively. The synthesized compounds were characterized by elemental analysis, 1H-NMR, FT-IR, UV-Vis spectroscopy, and mass spectrometry technique. For studied molecules, chemical parameters like frontier orbital energies, energy gap, electronegativity, chemical potential, chemical hardness, softness, electrophilicity, nucleophilicity, electrodonating power, electroaccepting power, polarizability, and dipole moment were calculated and discussed. Investigating the validity of well-known electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principles in the study, it was determined which compound is more stable compared to others. In recent days, a new software having PRIMorDIA name was developed to explore reactivity and electronic structure in large biomolecules by some of the authors of this paper. Molecular docking studies for these newly synthesized molecules were performed using PRIMorDIA software. Considering the intramolecular interactions, NBO analyses of three bishydrazone derivatives were conducted to evaluate the chemical behavior.},
	annote = {no-access},
	author = {Yeliz Kaya and Ay{\c s}e Er{\c c}a{\u g} and Goncag{\"u}l Serdaro{\u g}lu and Sava{\c s} Kaya and Igor Barden Grillo and Gerd Bruno Rocha},
	date-added = {2021-08-04 17:04:24 -0400},
	date-modified = {2021-08-04 17:04:34 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.131224},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {Isatin bishydrazones, DFT, PRIMorDIA, chemical reactivity, electronic structure principles},
	pages = {131224},
	title = {Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286021013533},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286021013533},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.131224}}

@article{Fallica:2021wr,
	annote = {cite-code, cite-model},
	author = {Fallica, Antonino Nicol{\`o} and Barbaraci, Carla and Amata, Emanuele and Pasquinucci, Lorella and Turnaturi, Rita and Dichiara, Maria and Intagliata, Sebastiano and Gariboldi, Marzia Bruna and Marras, Emanuela and Orlandi, Viviana Teresa and Ferroni, Claudia and Martini, Cecilia and Rescifina, Antonio and Gentile, Davide and Varchi, Greta and Marrazzo, Agostino},
	booktitle = {Journal of Medicinal Chemistry},
	da = {2021/07/28},
	date = {2021/07/28},
	date-added = {2021-08-02 18:54:44 -0400},
	date-modified = {2021-08-02 18:54:59 -0400},
	doi = {10.1021/acs.jmedchem.1c00917},
	isbn = {0022-2623},
	journal = {Journal of Medicinal Chemistry},
	journal1 = {J. Med. Chem.},
	m3 = {doi: 10.1021/acs.jmedchem.1c00917},
	month = {07},
	publisher = {American Chemical Society},
	title = {Nitric Oxide Photo-Donor Hybrids of Ciprofloxacin and Norfloxacin: A Shift in Activity from Antimicrobial to Anticancer Agents},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jmedchem.1c00917},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jmedchem.1c00917}}

@article{Liu:2021vu,
	annote = {cite-model},
	author = {Liu, Baoyou and Tian, Jie},
	booktitle = {Industrial \& Engineering Chemistry Research},
	da = {2021/07/26},
	date = {2021/07/26},
	date-added = {2021-07-31 00:21:17 -0400},
	date-modified = {2021-07-31 00:21:25 -0400},
	doi = {10.1021/acs.iecr.1c01456},
	isbn = {0888-5885},
	journal = {Industrial \& Engineering Chemistry Research},
	journal1 = {Ind. Eng. Chem. Res.},
	m3 = {doi: 10.1021/acs.iecr.1c01456},
	month = {07},
	publisher = {American Chemical Society},
	title = {Investigation of Glycolic Acid Natural Deep Eutectic Solvents with Strong Proton Donors for Ammonia Capture and Separation},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.iecr.1c01456},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.iecr.1c01456}}

@article{Zsido:2021vy,
	annote = {gui=maestro, cite-code, cite-model},
	author = {Zsid{\'o}, Bal{\'a}zs Zolt{\'a}n and B{\"o}rzsei, Rita and Sz{\'e}l, Viktor and Het{\'e}nyi, Csaba},
	booktitle = {Journal of Chemical Information and Modeling},
	da = {2021/07/27},
	date = {2021/07/27},
	date-added = {2021-07-31 00:20:17 -0400},
	date-modified = {2021-07-31 00:20:24 -0400},
	doi = {10.1021/acs.jcim.1c00488},
	isbn = {1549-9596},
	journal = {Journal of Chemical Information and Modeling},
	journal1 = {J. Chem. Inf. Model.},
	m3 = {doi: 10.1021/acs.jcim.1c00488},
	month = {07},
	publisher = {American Chemical Society},
	title = {Determination of Ligand Binding Modes in Hydrated Viral Ion Channels to Foster Drug Design and Repositioning},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jcim.1c00488},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jcim.1c00488}}

@article{Lemm:2021vj,
	abstract = {The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Conventionally, force-fields or ab initio methods determine structure through energy minimization, which is either approximate or computationally demanding. This accuracy/cost trade-off prohibits the generation of synthetic big data sets accounting for chemical space with atomistic detail. Exploiting implicit correlations among relaxed structures in training data sets, our machine learning model Graph-To-Structure (G2S) generalizes across compound space in order to infer interatomic distances for out-of-sample compounds, effectively enabling the direct reconstruction of coordinates, and thereby bypassing the conventional energy optimization task. The numerical evidence collected includes 3D coordinate predictions for organic molecules, transition states, and crystalline solids. G2S improves systematically with training set size, reaching mean absolute interatomic distance prediction errors of less than 0.2 {\AA}for less than eight thousand training structures ---on par or better than conventional structure generators. Applicability tests of G2S include successful predictions for systems which typically require manual intervention, improved initial guesses for subsequent conventional ab initio based relaxation, and input generation for subsequent use of structure based quantum machine learning models.},
	annote = {cite-code, cite-model},
	author = {Lemm, Dominik and von Rudorff, Guido Falk and von Lilienfeld, O. Anatole},
	da = {2021/07/22},
	date-added = {2021-07-26 23:08:07 -0400},
	date-modified = {2021-07-26 23:10:04 -0400},
	doi = {10.1038/s41467-021-24525-7},
	id = {Lemm2021},
	isbn = {2041-1723},
	journal = {Nature Communications},
	number = {1},
	pages = {4468},
	title = {Machine learning based energy-free structure predictions of molecules, transition states, and solids},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41467-021-24525-7},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41467-021-24525-7}}

@article{RUNDSTADLER2021111551,
	abstract = {G-quadruplex nucleic acids (G4s) are RNA and DNA secondary structures involved in the regulation of multiple key biological processes. They can be found in telomeres, oncogene promoters, RNAs, but also in viral genomes. Due to their unique structural features, very distinct from the canonical duplexes or single-strands, G4s represent promising pharmacological targets for small molecules, namely G4-ligands. Gold(III) penta-cationic porphyrins, as specific G4 ligands, are able to inhibit HIV-1 infectivity and their antiviral activity correlates with their affinity for G4s. Up to now, one of the best antiviral compounds is meso-5,10,15,20-tetrakis[4-(N-methyl-pyridinium-2-yl)phenyl]porphyrinato gold(III) (1). Starting from this compound, we report a structure/affinity relationship study of gold(III) cationic porphyrins to find out the best porphyrin candidate for functionalization, in order to study the antiviral mechanism of action of these gold(III) porphyrins.},
	annote = {no-access},
	author = {Tiffany Rundstadler and Emmanuelle Mothes and Samir Amrane and Jean-Luc Stigliani and Pierre Verhaeghe and Genevi{\`e}ve Pratviel},
	date-added = {2021-07-26 23:06:21 -0400},
	date-modified = {2021-07-26 23:06:25 -0400},
	doi = {https://doi.org/10.1016/j.jinorgbio.2021.111551},
	issn = {0162-0134},
	journal = {Journal of Inorganic Biochemistry},
	keywords = {Au-complexes, FRET melting, HIV-1, Cationic porphyrins, Modeling, G4},
	pages = {111551},
	title = {Gold(III) porphyrins: Synthesis and interaction with G-quadruplex DNA},
	url = {https://www.sciencedirect.com/science/article/pii/S0162013421001987},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0162013421001987},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jinorgbio.2021.111551}}

@article{CHEN2021118474,
	abstract = {Fully green and renewable choline amino acid (choline glycine, [Cho][Gly]) ionic liquid (IL) was firstly explored and evaluated as a solvent for starch. By a thorough investigation of microstructure evolution of water-[Cho][Gly] (w:IL) mixtures, its regulation mechanism on disaggregation behaviors of starch was revealed and illuminated. Compared with pure water, existed hydrated free ions in w:IL-9:1 and w:IL-7:3 restrict starch-water interactions to disaggregate of starch, thus hampering gelatinization of starch. While the gelatinization temperatures decreased at w:IL-5:5 and w:IL-4:6 mixtures with a result of homogeneous starch solutions. The tight and water-separated ion pairs existed at w:IL-5:5 and w:IL-4:6 mixtures allow adequate ions to interact with starch to facilitate the disaggregation of starch. At w:IL-2:8 and w:IL-0:10 mixtures, an exothermic dissolution of starch was observed at high temperatures as a result of predominant starch-ion interactions. These results provide the possibility of using [Cho][Gly] solvent to meet various application requirements of starch.},
	author = {Jin Chen and Xixi Zeng and Ling Chen},
	date-added = {2021-07-26 23:04:19 -0400},
	date-modified = {2021-07-26 23:04:19 -0400},
	doi = {https://doi.org/10.1016/j.carbpol.2021.118474},
	issn = {0144-8617},
	journal = {Carbohydrate Polymers},
	keywords = {Choline amino acid ionic liquid, Phase transition and dissolution of starch, Disaggregation behaviors, Microstructure evolution of water-ionic liquid mixtures, Hydrogen bond interaction},
	pages = {118474},
	title = {Regulation nature of water-choline amino acid ionic liquid mixtures on the disaggregation behavior of starch},
	url = {https://www.sciencedirect.com/science/article/pii/S0144861721008614},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0144861721008614},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.carbpol.2021.118474}}

@article{WANG2021117068,
	abstract = {Cyclodextrins (CDs) can improve the solubility and stability of flavonoids by forming supramolecular complexes. However, the detailed inclusion mechanism has not been fully elucidated. In this study, the binding ability of eight flavonoids with four common CDs (α-, β-, methyl-β-, γ-CD) was investigated. Then, the interaction characteristics of two flavonoids (Dihydromyricetin (DMY) and Naringenin) with M-β-CD were further explored by using phase solubility, ultraviolet, infrared, X-ray diffraction, differential scanning calorimetry, molecular docking and ONIOM calculations. The results indicated that the molecular volume of flavonoids and the cavity size of CDs have distinct effects on the host-guest interaction. DMY and Naringenin form stable supramolecular complexes with M-β-CD mainly through hydrophobic interactions and Van der Waals forces. In addition, the stability of the Naringenin/m-β-CD is higher than that of DMY/M-β-CD, which is consistent with the experimental stability constant. Both of the above flavonoids entered the large hole of the hydrophobic cavity of M-β-CD through one end of the B-ring, which has a significant contribution to the formation of the host-guest hydrogen bonds. Taken together, this study is helpful to further understand the interaction mechanism between CDs and guest molecules, expand the application of CDs, and promote the utilization of natural active compounds.},
	annote = {no-access},
	author = {Ruihong Wang and Botian Ding and Guizhao Liang},
	date-added = {2021-07-26 23:03:16 -0400},
	date-modified = {2021-07-26 23:03:23 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2021.117068},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {Flavonoids, M-β-CD, Molecular docking, ONIOM calculations},
	pages = {117068},
	title = {Interaction poses, intermolecular forces, dynamic preferences between flavonoids and maltosyl-β-cyclodextrin},
	url = {https://www.sciencedirect.com/science/article/pii/S016773222101792X},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S016773222101792X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2021.117068}}

@article{WANG2021104384,
	abstract = {With the accumulation of chemical and biological experimental data and the continuous development of mathematical statistical algorithms, quantitative structure--activity relationship (QSAR) models play an important role in modern chemistry research. Molecular descriptors, as the core feature parameters of QSAR models, are among the key factors in determining the model performance. With the rapid development of high-performance computers and more efficient quantum chemical (QC) methods, QC descriptors with accurate characterization of electronic structures and clear mathematical meaning are essential for the development of QSAR models. This paper systematically summarizes the advantages and basic principles of QC descriptors. In addition, it introduces the applications of QSAR models based on QC descriptors in organic, medicinal, analytical, and environmental chemistry in recent years. Finally, it discusses the existing limitations of QC descriptors and their possible future development.},
	annote = {no-access, qsar},
	author = {Liangliang Wang and Junjie Ding and Li Pan and Dongsheng Cao and Hui Jiang and Xiaoqin Ding},
	date-added = {2021-07-26 21:56:04 -0400},
	date-modified = {2021-07-26 21:56:27 -0400},
	doi = {https://doi.org/10.1016/j.chemolab.2021.104384},
	issn = {0169-7439},
	journal = {Chemometrics and Intelligent Laboratory Systems},
	keywords = {Quantitative structure--activity relationship, Quantum chemical descriptor, Density functional theory, Electronic structural characteristic},
	pages = {104384},
	title = {Quantum chemical descriptors in quantitative structure--activity relationship models and their applications},
	url = {https://www.sciencedirect.com/science/article/pii/S0169743921001520},
	volume = {217},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0169743921001520},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.chemolab.2021.104384}}

@article{pre-doi,
	annote = {cite-code, cite-model},
	author = {Pingili Kavitha Reddy and Bojja Rajeshwar Rao},
	date-added = {2021-07-25 21:17:14 -0400},
	date-modified = {2021-07-25 21:17:14 -0400},
	doi = {10.20959/wjpps20214-19453},
	journal = {WORLD JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES},
	title = {COMPUTATIONAL STUDY ON THE PROTONATION OF PHENOXYMETHYLPENICILLIN- ENOL BY AM1 METHOD},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.20959/wjpps20214-19453}}

@article{https://doi.org/10.1002/pat.5449,
	abstract = {Abstract Polypyrrole (PPy) based compounds have been considered interesting materials for several technological applications, mainly due to their unique optoelectronic properties and high versatility of synthesis. In particular, the sensitivity of their electrical properties to external stimuli defines these polymers as promising candidates for chemical sensor applications. However, the demanding processes involved in the synthesis of 3-4 substituted PPy derivatives hinders the development of optimized systems. In this report, electronic structure calculations were conducted for a set of branched PPy derivatives aiming to identify promising compounds for chemical sensors. The calculations were carried out in the framework of the density functional theory (DFT), by considering oligomeric systems. The influence of the side groups on the local reactivities and adsorption centers of the compounds were evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted for selected systems considering toxic gases as analytes. The results point out PPy, PPy-CCH and PPy-CN as promising candidates for chemical sensor applications, presenting high potential for the detection of Cl2 and SO2. FARMD results indicate that the analysis of local reactivities and electrostatic potentials can be used to identify relevant adsorption centers and possible degradation processes.},
	annote = {no-access},
	author = {Coleone, Alex Pifer and Barboza, Bruno Hori and Batagin-Neto, Augusto},
	date-added = {2021-07-25 13:32:48 -0400},
	date-modified = {2021-07-25 13:33:12 -0400},
	doi = {https://doi.org/10.1002/pat.5449},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/pat.5449},
	journal = {Polymers for Advanced Technologies},
	keywords = {chemical sensors, electronic structure calculations, polypyrrole derivatives, reactivity, toxic gases adsorption},
	number = {n/a},
	title = {Polypyrrole derivatives for detection of toxic gases: A theoretical study},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5449},
	volume = {n/a},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5449},
	Bdsk-Url-2 = {https://doi.org/10.1002/pat.5449}}

@article{10.35848/1347-4065/ac1642,
	abstract = {Ionization cross-section calculations are analytically presented for proton collisions from DNA nucleobases guanine, adenine, thymine, and cytosine based upon the semi-empirical Rudd model. New parameterizations are used to calculate the excitation and change-charge cross-sections from liquid water. We hence explored the differential electron cross-sections of biological atom shells to calculate the total stopping cross section for protons with DNA-bases. Therefore, Bragg peak position of proton is studied in the 100 eV to 20 MeV impact energy range. The obtained results showed a reasonably agreement with available experimental data and calculations from Monte-Carlo (MC) method, GEANT4 and SRIM toolkits.},
	annote = {cite-code},
	author = {Harakat, Noura and Khouaja, Abdenbi and inchaouh, Jamal and krim, mustapha and Bouhssa, Mohamed Lhadi and Fiak, Meriem and housni, zouhair and Benjelloun, Mohammed and Mouadil, Mohamed and el abssaoui, youssra and sobhy, zineb},
	date-added = {2021-07-25 13:31:30 -0400},
	date-modified = {2021-07-25 13:31:54 -0400},
	doi = {10.35848/1347-4065/ac1642},
	journal = {Japanese Journal of Applied Physics},
	title = {Study of the physical step interaction of the proton with DNA molecules using analytical approach and Monte Carlo simulation},
	url = {http://iopscience.iop.org/article/10.35848/1347-4065/ac1642},
	year = {2021},
	Bdsk-Url-1 = {http://iopscience.iop.org/article/10.35848/1347-4065/ac1642}}

@article{Mamedov:2021vp,
	abstract = {Three-component 1,3-dipolar cycloaddition reactions between isatin, benzylamine, and α,β-unsaturated ketones at room temperature afforded substituted spiro{$[$}indole-3,2′-pyrrolidine{$]$} derivatives with good yields. In some cases, only one diastereoisomer was formed. The reaction involved in situ generation of azomethine ylide from isatin and benzylamine. The possibility of formation of different regio- and stereoisomers was analyzed by PM7 semiempirical quantum chemical calculations and NMR spectroscopy.},
	author = {Mamedov, I. G. and Mamedova, Y. V.},
	da = {2021/06/01},
	date-added = {2021-07-21 16:14:12 -0400},
	date-modified = {2021-07-21 16:14:12 -0400},
	doi = {10.1134/S1070428021060099},
	id = {Mamedov2021},
	isbn = {1608-3393},
	journal = {Russian Journal of Organic Chemistry},
	number = {6},
	pages = {942--949},
	title = {One-Step Three-Component Synthesis of Spiro Pyrrolidinones via 1,3-Dipolar Cycloaddition},
	ty = {JOUR},
	url = {https://doi.org/10.1134/S1070428021060099},
	volume = {57},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1134/S1070428021060099}}

@article{ShaabanMagdyElMetwallyMekaweyAbdelwahabSoltan+2021,
	annote = {no-access},
	author = {Mohamed Shaaban and Mohammad Magdy El-Metwally and Amal A. I. Mekawey and Ahmed B. Abdelwahab and Maha M. Soltan},
	date-added = {2021-07-20 12:36:22 -0400},
	date-modified = {2021-07-20 12:36:27 -0400},
	doi = {doi:10.1515/znc-2021-0095},
	journal = {Zeitschrift f{\"u}r Naturforschung C},
	pages = {000010151520210095},
	title = {Monascin and monascinol, azaphilonoid pigments from Mortierella polycephala AM1: in silico and in vitro targeting of the angiogenic VEGFR2 kinase},
	url = {https://doi.org/10.1515/znc-2021-0095},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1515/znc-2021-0095}}

@article{MOHAMED2021131108,
	abstract = {In the present work, authors successfully prepared potent antimicrobial agents of new tetrahydronaphthalene-sulfonamide derivatives, derived from new easily synthetic route of 3-methoxy-8-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride 2. Preparation method of this compound has not been published yet, however it is available commercially expensively, which motivated us to innovate new efficient and facile method for its preparation. All the synthesized compounds were tested for in vitro antimicrobial inhibitory activities against a panel of Gram-positive, Gram-negative bacterial pathological strains and Candida Albicans. Compound 2 showed poor activity towards all of the tested pathogenic strains, but it is easily modified and converted from biologically inactive compound to highly active sulfonamide products 5a-f, or moderately active compounds 3a-k. Cytotoxic evaluation of the promising candidates 5d and 5e showed marked safety profile towards the human normal cells. QSAR study for the new compounds was carried out and was compatible with the antimicrobial results.},
	annote = {no-access},
	author = {Hanaa S. Mohamed and Mogedda E. Haiba and Neama A. Mohamed and Ghada E.A. Awad and Nesreen S. Ahmed},
	date-added = {2021-07-20 12:33:35 -0400},
	date-modified = {2021-07-20 12:33:40 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.131108},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {sulfonamide, tetrahydronaphthalene, QSAR, antimicrobial activity},
	pages = {131108},
	title = {New hydronaphthalene-sulfonamide derivatives: Synthesis, antimicrobial evaluation and QSAR study},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286021012394},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286021012394},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.131108}}

@article{SOUZA2021111543,
	abstract = {Considering the promising previous results on the remarkable activity exhibited by cobalt(III) and manganese(II) thiosemicarbazone compounds as antibacterial agents, the present study aimed to prepare and then evaluate the antibacterial activity of two different types of Cu(II) complexes based on a 2-acetylpyridine-N(4)-methyl-thiosemicarbazone ligand (Hatc-Me), a monomer complex [CuCl(atc-Me)] and a novel dinuclear complex [{Cu(μ-atc-Me)}2μ-SO4]. The compounds were characterized by infrared spectra, ultraviolet visible and CHN elemental analysis. In addition, the crystalline structures of the complexes were determined by single-crystal X-ray diffraction. In both cases, the Schiff base ligand coordinated in a tridentate mode via the pyridine nitrogen, imine nitrogen and sulfur atoms. The two Cu(II) atoms in the dimer are five coordinate, consisting of three NNS-donor atoms from the thiosemicarbazone ligand connected by a sulfate bridge. The Hirshfeld surface and energy framework of the complexes were additionally analyzed to verify the intermolecular interactions. The biological activity of the Cu(II) salts, the free ligand and its Cu(II) complexes was evaluated against six strains of mycobacteria including Mycobacterium tuberculosis. The complexes showed promising results as antibacterial agents for M. avium and M. tuberculosis, which ranged from 6.12 to 12.73 μM. Furthermore, molecular docking analysis was performed and the binding energy of the docked compound [{Cu(μ-atc-Me)}2μ-SO4] with M. tuberculosis and M. avium strains were extremely favorable (−11.11 and − 14.03 kcal/mol, respectively). The in silico results show that the complexes are potential candidates for the development of new antimycobacterial drugs.},
	annote = {no-access},
	author = {Rafael A.C. Souza and Waleska R.P. Costa and Eduardo {de F. Faria} and Meliza A. de S. Bessa and Ralciane deP. Menezes and Carlos H.G. Martins and Pedro I.S. Maia and Victor M. Deflon and Carolina G. Oliveira},
	date-added = {2021-07-20 12:29:23 -0400},
	date-modified = {2021-07-20 12:29:32 -0400},
	doi = {https://doi.org/10.1016/j.jinorgbio.2021.111543},
	issn = {0162-0134},
	journal = {Journal of Inorganic Biochemistry},
	keywords = {Copper(II), Thiosemicarbazones, X-ray crystallographic analysis, Hirshfeld surfaces, Molecular docking, Antimycobacterial activity},
	pages = {111543},
	title = {Copper(II) complexes based on thiosemicarbazone ligand: Preparation, crystal structure, Hirshfeld surface, energy framework, antiMycobacterium activity, in silico and molecular docking studies},
	url = {https://www.sciencedirect.com/science/article/pii/S0162013421001902},
	volume = {223},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0162013421001902},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jinorgbio.2021.111543}}

@article{Khallaf:2021wo,
	annote = {no-access},
	author = {Khallaf, Abdalla and Wang, Ping and Zhuo, Shuping and Zhu, Hongjun and Liu, Hui},
	booktitle = {Journal of Heterocyclic Chemistry},
	da = {2021/07/14},
	date = {2021/07/14},
	date-added = {2021-07-20 12:23:29 -0400},
	date-modified = {2021-07-20 12:23:35 -0400},
	doi = {https://doi.org/10.1002/jhet.4346},
	isbn = {0022-152X},
	journal = {Journal of Heterocyclic Chemistry},
	journal1 = {Journal of Heterocyclic Chemistry},
	journal2 = {J Heterocyclic Chem},
	m3 = {https://doi.org/10.1002/jhet.4346},
	month = {2021/07/20},
	n2 = {Abstract The preparation of novel anthranilic diamide derivatives is extremely important for agricultural pest control. In this study, pyridylpyrazole-4-carboxamides containing a 1,3,4-oxadiazole ring were designed and synthesized via the dehydration of aromatic hydrazine derivatives and formanilides in the presence of an alkali. The insecticidal activities of these new compounds against the diamondback moth (Plutella xylostella) were evaluated. N-(4-chloro-2-methyl-6-(5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl)phenyl)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide (8h6) showed 67{\%}, 50{\%}, 34{\%}, 20{\%}, and 17{\%} activity at concentrations of 100, 50, 10, 5, and 1 ?g mL?1, respectively. Density functional theory calculations showed that the introduction of the 1,3,4-oxadiazole ring significantly changed the electron distributions in both the highest occupied and lowest unoccupied molecular orbitals, resulting in these compounds having much larger energy gaps than the well-known insecticide chlorantraniliprole, which may account for their lower activity. The results of this study demonstrate that anthranilic diamides substituted with a 1,3,4-oxadiazole ring are effective insecticides that can be used for pest management.},
	number = {n/a},
	publisher = {John Wiley \& Sons, Ltd},
	title = {Synthesis, insecticidal activities, and structure--activity relationships of 1,3,4-oxadiazole-ring-containing pyridylpyrazole-4-carboxamides as novel insecticides of the anthranilic diamide family},
	ty = {JOUR},
	url = {https://doi.org/10.1002/jhet.4346},
	volume = {n/a},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1002/jhet.4346}}

@article{Pawellek:2021up,
	abstract = {The charged aerosol detector (CAD) is the latest representative of aerosol-based detectors that generate a response independent of the analytes'chemical structure. This study was aimed at accurately predicting the CAD response of homologous fatty acids under varying experimental conditions. Fatty acids from C12 to C18 were used as model substances due to semivolatile characterics that caused non-uniform CAD behaviour. Considering both experimental conditions and molecular descriptors, a mixed quantitative structure--property relationship (QSPR) modeling was performed using Gradient Boosted Trees (GBT). The ensemble of 10 decisions trees (learning rate set at 0.55, the maximal depth set at 5, and the sample rate set at 1.0) was able to explain approximately 99{\%} (Q2: 0.987, RMSE: 0.051) of the observed variance in CAD responses. Validation using an external test compound confirmed the high predictive ability of the model established (R2: 0.990, RMSEP: 0.050). With respect to the intrinsic attribute selection strategy, GBT used almost all independent variables during model building. Finally, it attributed the highest importance to the power function value, the flow rate of the mobile phase, evaporation temperature, the content of the organic solvent in the mobile phase and the molecular descriptors such as molecular weight (MW), Radial Distribution Function---080/weighted by mass (RDF080m) and average coefficient of the last eigenvector from distance/detour matrix (Ve2{\_}D/Dt). The identification of the factors most relevant to the CAD responsiveness has contributed to a better understanding of the underlying mechanisms of signal generation. An increased CAD response that was obtained for acetone as organic modifier demonstrated its potential to replace the more expensive and environmentally harmful acetonitrile.},
	annote = {gui=chem3d},
	author = {Pawellek, Ruben and Krmar, Jovana and Leistner, Adrian and Djaji{\'c}, Nevena and Ota{\v s}evi{\'c}, Biljana and Proti{\'c}, Ana and Holzgrabe, Ulrike},
	da = {2021/07/15},
	date-added = {2021-07-20 12:21:23 -0400},
	date-modified = {2021-07-20 12:21:28 -0400},
	doi = {10.1186/s13321-021-00532-0},
	id = {Pawellek2021},
	isbn = {1758-2946},
	journal = {Journal of Cheminformatics},
	number = {1},
	pages = {53},
	title = {Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach},
	ty = {JOUR},
	url = {https://doi.org/10.1186/s13321-021-00532-0},
	volume = {13},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1186/s13321-021-00532-0}}

@article{MOURA2021100080,
	abstract = {JOYSpectra is a free-of-charge web platform for perform online calculations of spectroscopic properties of lanthanide-based compounds and materials. It has several features and functionalities to provide a detailed analysis of the intensity parameters. For instance, their dependence on the chemical environment of the lanthanide ion (Ln3+) such as structure and nature of ligating atoms, can be performed automatically and consider covalency and thermal effects. The program can also calculate the intramolecular energy transfer rates from excited donor states up to 310 transitions involving 12 Ln3+ ions. The web platform was designed to be user-friendly for experimentalists and theoreticians interested in calculations and analysis of the photophysical behavior of lanthanides. Its use requires only the structure of the compound and the choices of a few calculation options. To show its easiness and usefulness, a detailed step-by-step calculation and analysis are performed for the [Ln(tta)3(H2O)2] (Ln: Eu and Tb) complexes to explain and quantify their distinct luminescence properties.},
	annote = {cite-code},
	author = {Renaldo T. Moura and Albano N. {Carneiro Neto} and Eduardo C. Aguiar and Carlos V. Santos and Ewerton M. {de Lima} and Wagner M. Faustino and Ercules E.S. Teotonio and Hermi F. Brito and Maria C.F.C. Felinto and Rute A.S. Ferreira and Lu{\'\i}s D. Carlos and Ricardo L. Longo and Oscar L. Malta},
	date-added = {2021-07-20 12:17:40 -0400},
	date-modified = {2021-07-20 12:17:49 -0400},
	doi = {https://doi.org/10.1016/j.omx.2021.100080},
	issn = {2590-1478},
	journal = {Optical Materials: X},
	keywords = {Lanthanide spectroscopy, Web platform, JOYSpectra, 4f-4f intensities, Intramolecular energy transfer},
	pages = {100080},
	title = {JOYSpectra: A web platform for luminescence of lanthanides},
	url = {https://www.sciencedirect.com/science/article/pii/S2590147821000103},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2590147821000103},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.omx.2021.100080}}

@article{ph14070688,
	abstract = {Combining NSAIDs with conventional therapeutics was recently explored as a new strategy in cancer therapy. Our earlier studies showed that novel oleanolic acid oximes (OAO) conjugated with aspirin or indomethacin may enhance their anti-cancer potential through modulation of the Nrf2 and NF-κB signaling pathways. This study focused on the synthesis and biological evaluation of four diclofenac (DCL)--OAO derivative conjugates in the context of these pathways' modification and hepatic cells survival. Treatment with the conjugates 4d, 3-diclofenacoxyiminoolean-12-en-28-oic acid morpholide, and 4c, 3-diclofenacoxyiminoolean-12-en-28-oic acid benzyl ester significantly reduced cell viability in comparison to the DCL alone. In THLE-2, immortalized normal hepatocytes treated with these conjugates resulted in the activation of Nrf2 and increased expression in SOD-1 and NQO1, while the opposite effect was observed in the HepG2 hepatoma cells. In both cell lines, reduced activation of the NF-κB and COX-2 expression was observed. In HepG2 cells, conjugates increased ROS production resulting from a reduced antioxidant defense, induced apoptosis, and inhibited cell proliferation. In addition, the OAO morpholide derivative and its DCL hybrid reduced the tumor volume in mice bearing xenografts. In conclusion, our study demonstrated that conjugating diclofenac with the OAO morpholide and a benzyl ester might enhance its anti-cancer activity in HCC.},
	annote = {cite-code, mozyme},
	article-number = {688},
	author = {Naro{\.z}na, Maria and Krajka-Ku{\'z}niak, Violetta and Bednarczyk-Cwynar, Barbara and Kuci{\'n}ska, Ma{\l}gorzata and Kleszcz, Robert and Kujawski, Jacek and Piotrowska-Kempisty, Hanna and Plewi{\'n}ski, Adam and Murias, Marek and Baer-Dubowska, Wanda},
	date-added = {2021-07-20 12:15:55 -0400},
	date-modified = {2021-07-20 12:16:04 -0400},
	doi = {10.3390/ph14070688},
	issn = {1424-8247},
	journal = {Pharmaceuticals},
	number = {7},
	title = {Conjugation of Diclofenac with Novel Oleanolic Acid Derivatives Modulate Nrf2 and NF-κB Activity in Hepatic Cancer Cells and Normal Hepatocytes Leading to Enhancement of Its Therapeutic and Chemopreventive Potential},
	url = {https://www.mdpi.com/1424-8247/14/7/688},
	volume = {14},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1424-8247/14/7/688},
	Bdsk-Url-2 = {https://doi.org/10.3390/ph14070688}}

@article{D1RA03007H,
	abstract = {The focus of this article rests on our discovery that a water-soluble polymer could be cross-linked to form a gel using a novel Green Chemistry gelation method: the microwave-induced in-liquid-plasma (MILP) method that requires neither a cross-linking agent nor an initiator as are required in the conventional chemical method. For instance{,} the water-soluble polyvinyl pyrrolidone (PVP) polymer was gelled by MILP plasma irradiation within a few minutes without using toxic cross-linking agents and initiators. As well{,} the hydrophobic dimethylpolysiloxane macromolecule was dispersed in aqueous media to a colloidal sol{,} which could then also be easily gelled under MILP irradiation conditions within a few minutes{,} in comparison to the conventional method that often requires several hours to days for gelation to occur in the presence of cross-linking agents and initiators. The viscosity of the MILP silicone gel was greater than a similar gel formed by the conventional method. In contrast{,} the viscosity of the MILP-formed PVP gel was lower than the viscosity of the PVP gel obtained from the conventional method. Gels were characterized by 13C-NMR spectrometry{,} FT-IR spectroscopy{,} SEM microscopy{,} viscosity measurements{,} and dynamic light scattering for particle size distributions. Plausible mechanistic stages for the two gelation occurrences have been inferred as involving the synergistic effects from microwaves{,} together with the sound waves (cavitation microbubbles){,} heat{,} UV and ˙OH radicals resulting from the microwave-generated in-liquid-plasma.},
	author = {Horikoshi, Satoshi and Sawada, Seiya and Serpone, Nick},
	date-added = {2021-07-16 15:53:00 -0400},
	date-modified = {2021-07-16 15:53:00 -0400},
	doi = {10.1039/D1RA03007H},
	issue = {39},
	journal = {RSC Adv.},
	pages = {24326-24335},
	publisher = {The Royal Society of Chemistry},
	title = {A novel green chemistry gelation method for polyvinyl pyrrolidone (PVP) and dimethylpolysiloxane (silicone): microwave-induced in-liquid-plasma},
	url = {http://dx.doi.org/10.1039/D1RA03007H},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1RA03007H}}

@article{D1CP01762D,
	abstract = {Singlet fission has the potential to increase the efficiency of photovoltaic devices{,} but the design of suitable chromophores is notoriously difficult. Both the electronic properties of the monomer and the packing motif in the crystal have a big impact on the singlet fission efficiency. Using perylene as an example{,} it is shown that doping with boron and nitrogen not only helps to align the energy levels but also shifts the stacking position that is optimal for singlet fission. Among all perylene derivatives doped with one or two BN groups{,} we identify the most suitable isomer for singlet fission with the help of TD-DFT and CASPT2 calculations. The optimal relative disposition of the two monomer units in a cofacially stacked homodimer is explored using two semiempirical models for the singlet fission rate: The first one is the well-known diabatic frontier orbital model{,} while the second treats singlet fission as a non-adiabatic transition and approximates the rate as the length squared of the non-adiabatic coupling vector between eigenfunctions of the diabatic Hamiltonian.},
	annote = {cite-code},
	author = {Singh, Anurag and Humeniuk, Alexander and R{\"o}hr, Merle Insa Silja},
	date-added = {2021-07-12 20:48:54 -0400},
	date-modified = {2021-07-12 20:49:34 -0400},
	doi = {10.1039/D1CP01762D},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {Energetics and Optimal Molecular Packing for Singlet Fission in BN-doped Perylenes: Electronic Adiabatic State Basis Screening},
	url = {http://dx.doi.org/10.1039/D1CP01762D},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1CP01762D}}

@article{HAROON2021131063,
	abstract = {A series of N-alkylated and N-benzylated thiazole-4-carboxylates (3a-n) were prepared via alkylation/benzylation of ethyl 2-(2-(arylidene)hydrazinyl)thiazole-4-carboxylates (1). The structures of all synthesized thiazoles were established with FT-IR, 1H-, 13C-NMR and HRMS spectroscopic techniques. All synthesized compounds were screened as inhibitors of acetylcholinesterase (AChE), using galanthamine as the standard. The AChE activity results revealed, that the compounds ethyl 2-(2-(4-methoxybenzylidene)(benzyl)hydrazinyl)thiazole-4-carboxylate (3n) and ethyl 2-(2-(4-methylbenzylidene)(decyl)hydrazinyl)thiazole-4-carboxylate (3k) were moderate inhibitor with IC50 values 9.56 $\pm$ 2.76 and 9.92 $\pm$ 0.96 µM, (better than the standard). Simulation studies based on virtual screening of AChE inhibition by molecular docking predicted the binding free energies and molecular inhibition of 3f, 3k and 3n compounds (∆G= -7.73, ∆G= -7.91 and ∆G= -8.13) was comparable with galanthamine. These three compounds occupied the same binding cavity as galanthamine, with greater affinity. Furthermore, in silico, all other compounds also exhibited moderate to good AChE inhibition activities.},
	annote = {no-access},
	author = {Muhammad Haroon and Muhammad Khalid and Kiran Shahzadi and Tashfeen Akhtar and Sumbal Saba and Jamal Rafique and Shebaz Ali and Muhammad Irfan and Mohammad Mujahid Alam and Muhammad Imran},
	date-added = {2021-07-12 20:48:10 -0400},
	date-modified = {2021-07-12 20:48:16 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.131063},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {Acetylcholinesterase activity, thiazole-4-carboxylates, -alkylated thiazoles, -benzylated thiazoles},
	pages = {131063},
	title = {Alkyl 2-(2-(arylidene)alkylhydrazinyl)thiazole-4-carboxylates: Synthesis, Acetyl cholinesterase inhibition and docking studies},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286021011947},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286021011947},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.131063}}

@article{Liu:2021uf,
	annote = {cite-code, cite-model},
	author = {Liu, Yue and Ma, Congcong and Nov{\'a}kov{\'a}, Gabriela and Marek, Ale{\v s} and Ture{\v c}ek, Franti{\v s}ek},
	booktitle = {The Journal of Physical Chemistry A},
	da = {2021/07/09},
	date = {2021/07/09},
	date-added = {2021-07-12 20:45:32 -0400},
	date-modified = {2021-07-12 20:45:45 -0400},
	doi = {10.1021/acs.jpca.1c03477},
	isbn = {1089-5639},
	journal = {The Journal of Physical Chemistry A},
	journal1 = {J. Phys. Chem. A},
	m3 = {doi: 10.1021/acs.jpca.1c03477},
	month = {07},
	publisher = {American Chemical Society},
	title = {Charge-Tagged Nucleosides in the Gas Phase: UV--Vis Action Spectroscopy and Structures of Cytidine Cations, Dications, and Cation Radicals},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpca.1c03477},
	year = {2021},
	year1 = {2021},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.1c03477}}

@article{Kalli:2021tj,
	abstract = {High resistance towards traditional antibiotics has urged the development of new, natural therapeutics against methicillin-resistant Staphylococcus aureus (MRSA). Prenylated (iso)flavonoids, present mainly in the Fabaceae, can serve as promising candidates. Herein, the anti-MRSA properties of 23 prenylated (iso)flavonoids were assessed in-vitro. The di-prenylated (iso)flavonoids, glabrol (flavanone) and 6,8-diprenyl genistein (isoflavone), together with the mono-prenylated, 4′-O-methyl glabridin (isoflavan), were the most active anti-MRSA compounds (Minimum Inhibitory Concentrations (MIC) ≤10 µg/mL, 30 µM). The in-house activity data was complemented with literature data to yield an extended, curated dataset of 67 molecules for the development of robust in-silico prediction models. A QSAR model having a good fit (R2adj 0.61), low average prediction errors and a good predictive power (Q2) for the training (4{\%} and Q2LOO 0.57, respectively) and the test set (5{\%} and Q2test 0.75, respectively) was obtained. Furthermore, the model predicted well the activity of an external validation set (on average 5{\%} prediction errors), as well as the level of activity (low, moderate, high) of prenylated (iso)flavonoids against other Gram-positive bacteria. For the first time, the importance of formal charge, besides hydrophobic volume and hydrogen-bonding, in the anti-MRSA activity was highlighted, thereby suggesting potentially different modes of action of the different prenylated (iso)flavonoids.},
	annote = {gui=moe},
	author = {Kalli, Sylvia and Araya-Cloutier, Carla and Hageman, Jos and Vincken, Jean-Paul},
	da = {2021/07/09},
	date-added = {2021-07-12 20:42:11 -0400},
	date-modified = {2021-07-12 20:44:19 -0400},
	doi = {10.1038/s41598-021-92964-9},
	id = {Kalli2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {14180},
	title = {Insights into the molecular properties underlying antibacterial activity of prenylated (iso)flavonoids against MRSA},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-021-92964-9},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-021-92964-9}}

@article{D1CP02399C,
	abstract = {Controllable synthesis of organometallic clusters in gas phase is a topic of reasonable interest with precisely tunable properties depending on size{,} composition{,} and intra-cluster charge-transfer interactions. Here we have prepared small Agn+ and Cun+ clusters via a customized magnetron sputtering (MagS) source and observed the gas-phase reactions with 2{,}2'-bipyridine. It is found that the small silver and copper clusters readily react with bipyridine and form products of [M-bpy1-2]+ (M=Ag{,} Cu). Quantum chemistry calculations reveal that the bipyridine in [Ag-bpy1-2]+ and [Cu-bpy1-2]+ both take on cis-conformation with altered N-C-C-N dihedral angles{,} which is in contrast to the trans-conformation of a free 2{,}2'-bipyridine molecule itself . In order to unveil the principle of the conformational transition{,} we have fully studied the interactions between the nitrogen atoms of bipyridine and the cationic Ag+ and Cu+{,} calculated the donor-acceptor orbital overlaps{,} and analyzed the correlation of their frontier molecular orbital energy levels. Further{,} utilizing a soft-landing strategy{,} we have managed to deposit the [Cu-bpy2]+ complex onto the glass substrates coated with Ag nanoparticles{,} and measured the surface-enhanced Raman scattering spectra.},
	annote = {cite-code},
	author = {Guo, Mengdi and Huang, Ben and Yi, Qiuhao and Luo, Zhixun},
	date-added = {2021-07-12 20:39:12 -0400},
	date-modified = {2021-07-12 20:41:39 -0400},
	doi = {10.1039/D1CP02399C},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {Gas-Phase Synthesis and Deposition of Metal-bipyridine Complex [M-bpy1-2]+ (M=Ag{,} Cu) with Conformation Transition},
	url = {http://dx.doi.org/10.1039/D1CP02399C},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1CP02399C}}

@article{SUAREZDOMINGUEZ2021127134,
	abstract = {Asphaltenes and paraffin are considered the molecules present in heavy crude oils that tend to form aggregates that cause high viscosity values. Understanding the molecular interactions occurring in such aggregation phenomena is essential to apply flow enhancers that effectively reduce viscosity and positively impact power requirements in production fields. In this sense, this work develops a methodology that involves the molecular interaction energies determined by computational chemistry in the obtention of a semiempirical model to predict viscosity reduction. The model was developed based on heavy crude oil (8.88 $\,^{\circ}$API, saturated fraction 33.23%, asphaltene fraction 26.46%, and 156.853 mPa∙s at 30$\,^{\circ}$C) dosed with a biodiesel-based flow enhancer which active principle is a fatty acid ester. The model predicted a 50% reduction of viscosity and, according to transport phenomena equations, pressure drop and the pumping power required for transport are also decreased by 50%. The semiempirical results were contrasted against field results, where the reduction expected of pressure drop was obtained. Such an outcome confirms that the assumed asphaltene-ester interaction in the computational study governs the flow enhancer activity in avoiding aggregation performed by asphaltene and paraffin molecules.},
	author = {Edgardo Jonathan Suarez-Dominguez and Arturo Palacio-Perez and Josue Francisco Perez-Sanchez and Alejandro Rodriguez-Valdes and Susana Gonzalez-Santana and Elena Izquierdo-Kulich},
	date-added = {2021-07-10 18:46:03 -0400},
	date-modified = {2021-07-10 18:46:03 -0400},
	doi = {https://doi.org/10.1016/j.colsurfa.2021.127134},
	issn = {0927-7757},
	journal = {Colloids and Surfaces A: Physicochemical and Engineering Aspects},
	keywords = {Computational chemistry, asphaltene colloidal system, viscosity reducer, pressure drop, crude oil transportation},
	pages = {127134},
	title = {Molecular interactions between heavy crude oil and a flow enhancer in a pipeline for pressure drop reduction},
	url = {https://www.sciencedirect.com/science/article/pii/S0927775721010037},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0927775721010037},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.colsurfa.2021.127134}}

@article{CHERNOVA2021,
	abstract = {Here we report on gas and vapor transport properties of ultra-thin graphene oxide (GO) membranes, with various C:O ratios. Graphene oxide nanosheets with an average lateral size of 800 nm and C:O ratio ranging from 2.11 to 1.81 have been obtained using improved Hummers' method by variation of graphite:KMnO4 ratio. Thin-film selective layers based on the obtained graphene oxide have been spin-coated onto porous substrates. To extend the C:O range to 2.60, thermal reduction of GO membranes was applied. An decrease in C:O ratio leads to significant water vapor permeance growth to over 60 m3(STP)·m-2·bar-1·h-1 while the permeance towards permanent gases reduces slightly. According to the permeation and sorption measurements, a decisive role of H2O diffusivity has been established, while the water sorption capacity of the graphene oxide stays nearly independent of C:O ratio in GO. The result is supported by semi-empirical modeling which reveals diminution of H2O jump activation barriers with both increasing GO interlayer spacing and its oxidation degree. The height of the activation barriers was found to vary up to an order of magnitude within the entire range of relative humidity (0-100% RH), lowering significantly for strongly oxidized GO. Our results evidence the necessity of attaining maximum GO oxidation degree for improving water transport in GO, especially at low partial pressures.},
	annote = {cite-code, cite-model},
	author = {E.A. Chernova and D.I. Petukhov and A.P. Chumakov and A.V. Kirianova and I.S. Sadilov and O.O. Kapitanova and O.V. Boytsova and R.G. Valeev and S.V. Roth and Ar.A. Eliseev and An.A. Eliseev},
	date-added = {2021-07-09 15:04:31 -0400},
	date-modified = {2021-07-09 15:04:40 -0400},
	doi = {https://doi.org/10.1016/j.carbon.2021.07.011},
	issn = {0008-6223},
	journal = {Carbon},
	keywords = {graphene oxide membranes, graphene oxide oxidation degree, air dehumidification, vapor transport, labyrinthine transport},
	title = {The role of oxidation level in mass-transport properties and dehumidification performance of graphene oxide membranes},
	url = {https://www.sciencedirect.com/science/article/pii/S0008622321006898},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0008622321006898},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.carbon.2021.07.011}}

@article{no-bib7,
	author = {Khulood Abu Al-Ola and Alia Abdulaziz Alfi and Ahmed Hameed and Alaa M. Munshi and Zehba A. Al-Ahmed and Ali A. Keshk and Mohamed E. Khalifa and Nashwa M. El-Metwaly},
	date-added = {2021-07-04 17:02:41 -0400},
	date-modified = {2021-07-04 17:05:17 -0400},
	doi = {10.20964/2021.08.09},
	journal = {Int. J. Electrochem. Sci.},
	title = {Zinc Ferrite Nanostructure/Multi-Walled Carbon Nanotubes (ZFO/MWCNTs) Nanocomposite as Sensor for Homovanillic Acid Detection in Urine Samples for Cancer Therapy Monitoring},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.20964/2021.08.09}}

@article{Liu:2021tw,
	abstract = {Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.},
	annote = {cite-code, no-calc},
	author = {Liu, Qilei and Jiang, Yinke and Zhang, Lei and Du, Jian},
	da = {2021/06/30},
	date-added = {2021-07-04 16:59:48 -0400},
	date-modified = {2021-07-04 17:00:33 -0400},
	doi = {10.1007/s11705-021-2060-z},
	id = {Liu2021},
	isbn = {2095-0187},
	journal = {Frontiers of Chemical Science and Engineering},
	title = {A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s11705-021-2060-z},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s11705-021-2060-z}}

@article{Zhao:2021ug,
	annote = {cite-code},
	author = {Zhao, Xu and Zhang, Xinke and He, Xiaoming and Duan, Changqing and He, Fei},
	booktitle = {Journal of Agricultural and Food Chemistry},
	da = {2021/06/30},
	date = {2021/06/30},
	date-added = {2021-07-04 16:57:33 -0400},
	date-modified = {2021-07-04 16:57:39 -0400},
	doi = {10.1021/acs.jafc.1c02378},
	isbn = {0021-8561},
	journal = {Journal of Agricultural and Food Chemistry},
	journal1 = {J. Agric. Food Chem.},
	m3 = {doi: 10.1021/acs.jafc.1c02378},
	month = {06},
	publisher = {American Chemical Society},
	title = {Acetylation of Malvidin-3-O-glucoside Impedes Intermolecular Copigmentation: Experimental and Theoretical Investigations},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jafc.1c02378},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jafc.1c02378}}

@article{EJASA20921,
	abstract = {Variable selection is a very helpful procedure for improving computational speed and prediction accuracy by identifying the most important variables that related to the response variable. Regression modeling has received much attention in several science fields. Firefly algorithm is one of the recently efficient proposed nature-inspired algorithms that can efficiently be employed for variable selection. In this work, chaotic firefly algorithm is proposed to perform variable selection for gamma regression model.  A real data application related to the chemometrics is conducted to evaluate the performance of the proposed method in terms of prediction accuracy and variable selection criteria. Further, its performance is compared with other methods. The results proved the efficiency of our proposed methods and it outperforms other popular methods.},
	annote = {gui=chem3d},
	author = {Ahmed Alkhateeb and Zakariya Algamal},
	date-added = {2021-07-02 15:42:10 -0400},
	date-modified = {2021-07-02 15:42:41 -0400},
	doi = {10.1285/i20705948v14n1p266},
	issn = {2070-5948},
	journal = {Electronic Journal of Applied Statistical Analysis},
	keywords = {Variable selection; gamma regression model; firefly algorithm; chaotic map.},
	number = {1},
	title = {Variable selection in gamma regression model using chaotic firefly algorithm with application in chemometrics},
	url = {http://siba-ese.unisalento.it/index.php/ejasa/article/view/20921},
	volume = {14},
	year = {2021},
	Bdsk-Url-1 = {http://siba-ese.unisalento.it/index.php/ejasa/article/view/20921}}

@article{Alatas:2021wm,
	abstract = {The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.},
	annote = {no-calc},
	author = {Alatas, Bilal and Gurung, Arun Bahadur and Ali, Mohammad Ajmal and Lee, Joongku and Farah, Mohammad Abul and Al-Anazi, Khalid Mashay},
	da = {2021/06/29},
	date-added = {2021-07-02 15:34:18 -0400},
	date-modified = {2021-07-02 15:36:45 -0400},
	doi = {10.1155/2021/8853056},
	isbn = {2314-6133},
	journal = {BioMed Research International},
	pages = {8853056},
	publisher = {Hindawi},
	title = {An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19},
	ty = {JOUR},
	url = {https://doi.org/10.1155/2021/8853056},
	volume = {2021},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1155/2021/8853056}}

@article{Wenderott:2021uv,
	annote = {gui=chem3d},
	author = {Wenderott, J. K. and Dong, Ban Xuan and Amonoo, Jojo A. and Green, Peter F.},
	booktitle = {Macromolecules},
	da = {2021/06/28},
	date = {2021/06/28},
	date-added = {2021-07-02 15:32:59 -0400},
	date-modified = {2021-07-02 15:33:05 -0400},
	doi = {10.1021/acs.macromol.1c00517},
	isbn = {0024-9297},
	journal = {Macromolecules},
	journal1 = {Macromolecules},
	m3 = {doi: 10.1021/acs.macromol.1c00517},
	month = {06},
	publisher = {American Chemical Society},
	title = {Quantification of Interactions at the Polymer--Substrate Interface: Implications for Nanoscale Behavior},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.macromol.1c00517},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.macromol.1c00517}}

@article{refId0,
	annote = {cite-code},
	author = {{Zolotareva, N.V.} and {Resnyanskaya, A.S.} and {Ocheredko, Yu.A.}},
	date-added = {2021-07-02 15:30:16 -0400},
	date-modified = {2021-07-02 15:30:45 -0400},
	doi = {10.1051/shsconf/202111300043},
	journal = {SHS Web Conf.},
	pages = {00043},
	title = {Implementation of modeling elements and 3D printing technology for chemical objects in the educational process within the framework of the "University - School" interaction system},
	url = {https://doi.org/10.1051/shsconf/202111300043},
	volume = 113,
	year = 2021,
	Bdsk-Url-1 = {https://doi.org/10.1051/shsconf/202111300043}}

@article{BEZERRAFRANCA2021116299,
	abstract = {Cinnamic acid derivatives (CAD's) represent a great alternative in the search for insecticides against Aedes aegypti mosquitoes since they have antimicrobial and insecticide properties. Ae. aegypti is responsible for transmitting Dengue, Chikungunya, and Zika viruses, among other arboviruses associated with morbimortality, especially in developing countries. In view of this, in vitro analyses of n-substituted cinnamic acids and esters were performed upon 4th instar larvae (L4) of Ae. aegypti, as well as, molecular docking studies to propose a potential biological target towards this mosquitoes species. The larvicide assays proved that n-substituted ethyl cinnamates showed a more pronounced activity than their corresponding acids, in which p-chlorocinnamate (3j) presented a LC50 value of 8.3 µg/mL. Thusly, external morphologic alterations (rigid and elongated body, curved bowel, and translucent or darkened anal papillae) of mosquitoes' group exposed to compound 3j, were observed by microscopy. In addition, an analytical method was developed for the quantification of the most promising analog by using high-performance liquid chromatography with UV detection (HPLC-UV). Molecular docking studies suggested that the larvicide action is associated with inhibition of acetylcholinesterase (AChE) enzyme. Therefore, expanding the larvicidal study with the cinnamic acid derivatives against the vector Ae. aegypti is important for finding search for more effective larvicides and with lower toxicity, since they have already shown good larvicidal properties against Ae. aegypti.},
	author = {Saraliny {Bezerra Fran{\c c}a} and Luana {Carine Barros de Lima} and Cristhyan {Rychard da Silva Cunha} and Daniela {Santos Anuncia{\c c}{\~a}o} and Edeildo {Ferreira da Silva-J{\'u}nior} and Maria {Ester de S{\'a} Barreto Barros} and Dimas {Jos{\'e} da Paz Lima}},
	date-added = {2021-07-02 15:27:48 -0400},
	date-modified = {2021-07-02 15:27:48 -0400},
	doi = {https://doi.org/10.1016/j.bmc.2021.116299},
	issn = {0968-0896},
	journal = {Bioorganic & Medicinal Chemistry},
	keywords = {3-phenylacrylic acid derivatives, Mosquitoes, Insecticide, High-Performance Liquid Chromatography, Molecular Docking},
	pages = {116299},
	title = {Larvicidal Activity and In Silico Studies of Cinnamic Acid Derivatives Against Aedes aegypti (Diptera: Culicidae)},
	url = {https://www.sciencedirect.com/science/article/pii/S0968089621003072},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0968089621003072},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.bmc.2021.116299}}

@article{WANG2021131340,
	abstract = {Strobilurin fungicides are widely used pesticides in the world. They can have toxic effects not only to target organisms, but also to nontarget organisms. To assess their ecological risk, species sensitivity distributions (SSDs) are required for the development of water quality criteria (WQC). In this paper, the acute toxicity of four methoxyacrylate fungicides were experimentally determined and evaluated at 24, 48, 72 and 96 h for the species of Rana chensinensis and Limnodrilus hoffmeisteri, respectively. Acute and chronic HC5 (5% hazard concentration) values and WQC values were calculated from SSDs based on the toxicity values determined in this paper and compiled from literature. SSDs revealed that aquatic animals were relatively sensitive species and aquatic plants are insensitive species for the four fungicides. However, different orders of species sensitivity in the acute and chronic toxicity indicated that these four fungicides had different toxic mechanisms or mode of action (MOA) to different species. According to toxicity correlation and principal component analysis (PCA), the kresoxim-methyl toxicity was very close to trifloxystrobin as compared with others due to that they are neutral compounds with very similar physicochemical properties. Quantitative structure-activity relationship (QSAR) revealed that toxicity of strobilurin fungicides were dependent both on chemical hydrophobicity and hydrogen bond basicity. These two molecular descriptors reflect the bio-uptake process and interaction of compounds with target receptors in an organism. WQC values and interspecies correlation are valuable for assessing water quality and understanding toxic mechanisms to different species.},
	annote = {cite-code},
	author = {Shuo Wang and Jia Wang and Xiao Zhang and Xiao T. Xu and Yang Wen and Jia He and Yuan H. Zhao},
	date-added = {2021-07-02 15:25:57 -0400},
	date-modified = {2021-07-02 15:26:31 -0400},
	doi = {https://doi.org/10.1016/j.chemosphere.2021.131340},
	issn = {0045-6535},
	journal = {Chemosphere},
	keywords = {Fungicides, Water quality criteria, Hazard concentration, Toxic mechanism, Bio-uptake kinetics},
	pages = {131340},
	title = {Freshwater quality criteria of four strobilurin fungicides: Interspecies correlation and toxic mechanism},
	url = {https://www.sciencedirect.com/science/article/pii/S0045653521018129},
	volume = {284},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045653521018129},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.chemosphere.2021.131340}}

@article{KANIA2021109162,
	abstract = {Quantum chemical calculations and mud filtration analysis were used to assess the performance of three types of non-ionic surfactants as lubricating additives in synthetic-based drilling mud (SBM) contaminated with drilled solids. High solid contaminants can have an impact on mud lubricity and can contribute to thicker mud cake. Experimental results showed that all non-ionic surfactants reduced the coefficient of friction (COF) of mud by approximately 27%. Quantum chemical parameters and molecular electrostatic potential (MEP) provided further insights into the interaction between non-ionic surfactants and metal surfaces. MEP indicated the most lubricious non-ionic surfactant based on polar sites and the electron density distribution. Dipole moment represented the dipole interaction between the polar head of non-ionic surfactant with the metal surface of the drilling tools. Filtration tests showed that despite solid contamination, non-ionic surfactants decreased the fluid loss by 20% due to better solid dispersion in the mud. The mud cake formed was thinner, which may reduce the differential pressure sticking tendency. XRD and SEM observations of the mud cake confirmed the presence of non-ionic surfactants layer adsorbed to the solid particles of SBM. The adsorbed non-ionic surfactants could contribute to a higher lubricity of mud cake, thus minimizing friction during drilling.},
	annote = {no-access},
	author = {Dina Kania and Robiah Yunus and Rozita Omar and Suraya Abdul Rashid and Badrul Mohamed Jan and Akmal Aulia},
	date-added = {2021-07-02 15:25:20 -0400},
	date-modified = {2021-07-02 15:25:24 -0400},
	doi = {https://doi.org/10.1016/j.petrol.2021.109162},
	issn = {0920-4105},
	journal = {Journal of Petroleum Science and Engineering},
	keywords = {Drilling fluid, Non-ionic surfactant, Mud cake, Quantum chemistry, Molecular electrostatic potential},
	pages = {109162},
	title = {Lubricity performance of non-ionic surfactants in high-solid drilling fluids: A perspective from quantum chemical calculations and filtration properties},
	url = {https://www.sciencedirect.com/science/article/pii/S0920410521008172},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0920410521008172},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.petrol.2021.109162}}

@article{SERRANOSTERLING2021130944,
	abstract = {We report the stereoselective synthesis of novel (E)-2-cyano-3-(het)arylacrylamides 3 in high yields by a triethylamine-catalyzed Knoevenagel condensation of cyanoacetamide (1) with (het)arylaldehydes 2 in ethanol under mild reaction conditions. The products were full characterized by IR, 1D and 2D NMR spectroscopy, mass spectrometry, and elemental analysis. Additionally, structures 3 were studied and confirmed by single-crystal X-ray diffraction, observing that the cyanoacrylamide fragment affects considerably the crystal growth. The cooperative non-covalent interactions and Hirshfeld surface analysis are discussed. Moreover, quantum chemical descriptors such as frontier molecular orbitals and HOMO--LUMO energy gap, as well as global reactivity descriptors were computed by the B3LYP method with 6-31G(d,p) basis set implemented in CrystalExplorer using the crystallographic information files (.cif) obtained from the X-ray diffraction measurements. Ultimately, the (E)-2-cyano-3-(het)arylacrylamides 3 exhibited moderate activity against T-47D breast, UACC-62 melanoma, NCI-H522 non-small cell lung, SR leukemia, and SNB-75 ovarian cancer cell lines with %GI values ranging from 7.98 to 14.83%.},
	annote = {no-access},
	author = {Camilo Serrano-Sterling and Diana Becerra and Jaime Portilla and Hugo Rojas and Mario Mac{\'\i}as and Juan-Carlos Castillo},
	date-added = {2021-07-01 17:23:43 -0400},
	date-modified = {2021-07-01 17:23:48 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.130944},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {Acrylamide, X-ray crystallography, Hirshfeld surface maps, anticancer activity},
	pages = {130944},
	title = {Synthesis, biological evaluation and X-ray crystallographic analysis of novel (E)-2-cyano-3-(het)arylacrylamides as potential anticancer agents},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286021010760},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286021010760},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.130944}}

@article{plants10071271,
	abstract = {Mosses from the genus Polytrichum have been shown to contain rare benzonaphthoxanthenones compounds, and many of these have been reported to have important biological activities. In this study, extracts from Polytrichum formosum were analyzed in vitro for their inhibitory properties on collagenase and tyrosinase activity, two important cosmetic target enzymes involved respectively in skin aging and pigmentation. The 70% ethanol extract showed a dose-dependent inhibitory effect against collagenase (IC50 = 4.65 mg/mL). The methanol extract showed a mild inhibitory effect of 44% against tyrosinase at 5.33 mg/mL. Both extracts were investigated to find the constituents having a specific affinity to the enzyme targets collagenase and tyrosinase. The known compounds ohioensin A (1), ohioensin C (3), and communin B (4), together with nor-ohioensin D (2), a new benzonaphthoxanthenone, were isolated from P. formosum. Their structures were determined by mass spectrometry and NMR spectroscopy. Compounds 1 (IC50 = 71.99 µM) and 2 (IC50 = 167.33 µM) showed inhibitory activity against collagenase. Compound 1 also exhibited inhibition of 30% against tyrosinase activity at 200 µM. The binding mode of the active compounds was theoretically generated by an in-silico approach against the 3D structures of collagenase and tyrosinase. These current results present the potential application from the moss P. formosum as a new natural source of collagenase and tyrosinase inhibitors.},
	article-number = {1271},
	author = {Marques, Ra{\'\i}ssa Volpatto and Guillaumin, Agn{\`e}s and Abdelwahab, Ahmed B. and Salwinski, Aleksander and Gotfredsen, Charlotte H. and Bourgaud, Fr{\'e}d{\'e}ric and Enemark-Rasmussen, Kasper and Miguel, Sissi and Simonsen, Henrik Toft},
	date-added = {2021-07-01 17:23:16 -0400},
	date-modified = {2021-07-01 17:23:16 -0400},
	doi = {10.3390/plants10071271},
	issn = {2223-7747},
	journal = {Plants},
	number = {7},
	title = {Collagenase and Tyrosinase Inhibitory Effect of Isolated Constituents from the Moss Polytrichum formosum},
	url = {https://www.mdpi.com/2223-7747/10/7/1271},
	volume = {10},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2223-7747/10/7/1271},
	Bdsk-Url-2 = {https://doi.org/10.3390/plants10071271}}

@article{horticulturae7060155,
	abstract = {Point mutation G143A in the cytochrome b (Cyt b) protein commonly confers resistance to quinone outside inhibitor (QoI) fungicides in phytopathogenic fungi, including Corynespora cassiicola, which causes cucumber target spot disease. However, the effect of G143A on the binding between the QoI fungicide and the Cyt b protein, and the use of LAMP (loop-mediated isothermal amplification) to detect this point mutation had not been reported previously in C. cassiicola. In this study, the sensitivity of 131 C. cassiicola isolates---collected from Shandong province, China in 2019 and 2020---to pyraclostrobin was determined. The EC50 values ranged from 1.67 to 8.82 μg/mL, and sequencing results showed that all C. cassiicola isolates contained the G143A mutation. Molecular docking results suggested that G143A significantly alters the affinity of pyraclostrobin to the Cyt b protein. Following development of three LAMP primer pairs, the best reaction condition for LAMP analysis was 65 $\,^{\circ}$C for 60 min, and the detection limit was 0.01 ng/μL of DNA containing the point mutation. In conclusion, the G143A mutation conferring pyraclostrobin resistance is widespread in C. cassiicola from Shandong province, and the LAMP method can be used to monitor QoI resistance in C. cassiicola caused by the G143A mutation in the field.},
	article-number = {155},
	author = {Li, Xiuhuan and Li, Chengcheng and Li, Guixiang and Zhu, Jiamei and Liu, Feng and Jiang, Lin and Mu, Wei and Liu, Xili},
	date-added = {2021-07-01 17:15:27 -0400},
	date-modified = {2021-07-01 17:15:27 -0400},
	doi = {10.3390/horticulturae7060155},
	issn = {2311-7524},
	journal = {Horticulturae},
	number = {6},
	title = {Detection of a Point Mutation (G143A) in Cyt b of Corynespora cassiicola That Confers Pyraclostrobin Resistance},
	url = {https://www.mdpi.com/2311-7524/7/6/155},
	volume = {7},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2311-7524/7/6/155},
	Bdsk-Url-2 = {https://doi.org/10.3390/horticulturae7060155}}

@article{DERMAWAN2021100645,
	abstract = {The current outbreak of novel coronavirus disease (COVID-19) causes an alarming number of deaths in 221 countries around the world. Nowadays, there is no specific and effective drug regimen for curing COVID-19. Since the COVID-19 pandemic, several medicinal plants with promising results in the previous SARS-CoV could be used to treat SARS-CoV-2 infected patients. This work assesses proven medicinal plants as potential inhibitors against SARS-CoV-2 main protease (Mpro) and spike (S) receptors by employing in silico methods. Molecular docking studies and 3D structure-based pharmacophore modeling were performed to identify the molecular interactions of potential active molecules with the Mpro and (S) receptor of SARS-CoV-2. The drug-likeness and ADME properties were also predicted to support the drug-like nature of the selected active molecules. The results indicated that the most favorable ligand was Terrestriamide with (ΔG: ─8.70 kcal/mol; Ki: 0.417 μM) and (ΔG: ─7.02 kcal/mol; Ki: 7.21 μM) for Mpro and (S) receptor, respectively. Terrestriamide is also supported with a high drug-likeness value and appropriate ADME profile. Furthermore, to improve drug delivery, the cyclodextrin inclusion complex was calculated based on semi-empirical quantum mechanical methods. Terrestriamide/γ−cyclodextrin is the most favorable pathway of inclusion complex formation and could be used to treat COVID-19.},
	author = {Doni Dermawan and Bagas Adji Prabowo and Casilda Aulia Rakhmadina},
	date-added = {2021-07-01 17:11:53 -0400},
	date-modified = {2021-07-01 17:11:53 -0400},
	doi = {https://doi.org/10.1016/j.imu.2021.100645},
	issn = {2352-9148},
	journal = {Informatics in Medicine Unlocked},
	keywords = {Cyclodextrin, , Main protease, Medicinal plants, SARS-CoV-2, Spike receptor},
	pages = {100645},
	title = {In silico study of medicinal plants with cyclodextrin inclusion complex as the potential inhibitors against SARS-CoV-2 main protease (Mpro) and spike (S) receptor},
	url = {https://www.sciencedirect.com/science/article/pii/S2352914821001349},
	volume = {25},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2352914821001349},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.imu.2021.100645}}

@article{Petris:2021wh,
	annote = {cite-code},
	author = {Petris, Panagiotis C. and Becherer, Paul and Fraaije, Johannes G. E. M.},
	booktitle = {Journal of Chemical Information and Modeling},
	da = {2021/06/24},
	date = {2021/06/24},
	date-added = {2021-07-01 17:10:57 -0400},
	date-modified = {2021-07-01 17:11:05 -0400},
	doi = {10.1021/acs.jcim.0c01478},
	isbn = {1549-9596},
	journal = {Journal of Chemical Information and Modeling},
	journal1 = {J. Chem. Inf. Model.},
	m3 = {doi: 10.1021/acs.jcim.0c01478},
	month = {06},
	publisher = {American Chemical Society},
	title = {Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jcim.0c01478},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jcim.0c01478}}

@article{Liu:2021tl,
	abstract = {RNA N6-methyladenosine (m6A), the most abundant internal modification of mRNAs, plays key roles in human development and health. Post-translational methylation of proteins is often critical for the dynamic regulation of enzymatic activity. However, the role of methylation of the core methyltransferase METTL3/METTL14 in m6A regulation remains elusive. We find by mass spectrometry that METTL14 arginine 255 (R255) is methylated (R255me). Global mRNA m6A levels are greatly decreased in METTL14 R255K mutant mouse embryonic stem cells (mESCs). We further find that R255me greatly enhances the interaction of METTL3/METTL14 with WTAP and promotes the binding of the complex to substrate RNA. We show that protein arginine N-methyltransferases 1 (PRMT1) interacts with and methylates METTL14 at R255, and consistent with this, loss of PRMT1 reduces mRNA m6A modification globally. Lastly, we find that loss of R255me preferentially affects endoderm differentiation in mESCs. Collectively, our findings show that arginine methylation of METTL14 stabilizes the binding of the m6A methyltransferase complex to its substrate RNA, thereby promoting global m6A modification and mESC endoderm differentiation. This work highlights the crosstalk between protein methylation and RNA methylation in gene expression.},
	annote = {no-calc},
	author = {Liu, Xiaona and Wang, Hailong and Zhao, Xueya and Luo, Qizhi and Wang, Qingwen and Tan, Kaifen and Wang, Zihan and Jiang, Jia and Cui, Jinru and Du, Enhui and Xia, Linjian and Du, Wenyi and Chen, Dahua and Xia, Laixin and Xiao, Shan},
	da = {2021/06/18},
	date-added = {2021-06-21 22:31:32 -0400},
	date-modified = {2021-06-21 22:32:13 -0400},
	doi = {10.1038/s41467-021-24035-6},
	id = {Liu2021},
	isbn = {2041-1723},
	journal = {Nature Communications},
	number = {1},
	pages = {3780},
	title = {Arginine methylation of METTL14 promotes RNA N6-methyladenosine modification and endoderm differentiation of mouse embryonic stem cells},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41467-021-24035-6},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41467-021-24035-6}}

@article{Rohlf:2021wk,
	annote = {cite-code, cite-model},
	author = {Rohlf, Sebastian and Grunwald, Jan and Kall{\"a}ne, Matthias and K{\"a}hler, Jana and Diekmann, Florian and Ossinger, Sascha and Fl{\"o}ser, Benedikt and Tuczek, Felix and Rossnagel, Kai and Gruber, Manuel},
	booktitle = {The Journal of Physical Chemistry C},
	da = {2021/06/18},
	date = {2021/06/18},
	date-added = {2021-06-21 22:28:56 -0400},
	date-modified = {2021-06-21 22:29:01 -0400},
	doi = {10.1021/acs.jpcc.1c03527},
	isbn = {1932-7447},
	journal = {The Journal of Physical Chemistry C},
	journal1 = {J. Phys. Chem. C},
	m3 = {doi: 10.1021/acs.jpcc.1c03527},
	month = {06},
	publisher = {American Chemical Society},
	title = {Probing the Spin State of Spin-Crossover Complexes on Surfaces with Vacuum Ultraviolet Angle-Resolved Photoemission Spectroscopy},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpcc.1c03527},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.1c03527}}

@article{Jensen:2021wn,
	annote = {no-calc, cite-code},
	author = {Jensen, Frank},
	booktitle = {Israel Journal of Chemistry},
	da = {2021/06/14},
	date = {2021/06/14},
	date-added = {2021-06-21 22:22:44 -0400},
	date-modified = {2021-06-21 22:22:51 -0400},
	doi = {https://doi.org/10.1002/ijch.202100027},
	isbn = {0021-2148},
	journal = {Israel Journal of Chemistry},
	journal1 = {Israel Journal of Chemistry},
	journal2 = {Isr. J. Chem.},
	m3 = {https://doi.org/10.1002/ijch.202100027},
	month = {2021/06/21},
	n2 = {Abstract Computational chemistry has emerged as a sub-field in science over the last five decades, not at least due to the amazing increase in computational resources. Equally important, however, is the continuing developments of theoretical methods and in software technology. The refinement of theoretical models moves forward at a steady pace, but at times takes a radical turn in new directions. Computational chemistry methods are now integrated elements in many research fields and are routine tools for non-experts. The plethora of different models, however, forms a bewildering jungle of choices, often resulting in practitioners defaulting to the tried and true. The present contribution contains some personal reflections on the development of computational chemistry methods over the last four decades, with special focus on the development of basis sets and density functional methods.},
	number = {n/a},
	publisher = {John Wiley \& Sons, Ltd},
	title = {Computational Chemistry: The Exciting Opportunities and the Boring Details},
	ty = {JOUR},
	url = {https://doi.org/10.1002/ijch.202100027},
	volume = {n/a},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1002/ijch.202100027}}

@article{Wang:2021ut,
	abstract = {ABSTRACT Malonic acid (MOA) is one of the main dicarboxylic acids in aerosols. Some field observations and experiments have revealed that malonic acid may be involved in new particle formation (NPF) events. However, there are few reports on the mechanism of atmospheric cluster formation involving MOA. In this study, high-precision quantum chemical calculations and dynamics simulations were used to investigate the mechanism by which MOA participates in a sulfuric acid (SA) - dimethylamine (DMA) multicomponent system. The most stable molecular structures show that MOA can form relatively stable clusters with the SA-DMA system by hydrogen bonding and proton-transfer interactions. Compared with the results of the CERN-CLOUD experiments, the formation rate of the SA-MOA-DMA system is between those of SA-DMA-W and SA-NH3-W systems at high concentration of DMA. This means that nucleation of the ternary SA-MOA-DMA system cannot be ignored in atmospheric aerosol nucleation. It was also found that temperature was crucial to the formation rate of the SA-MOA-DMA system. The strong inverse relationship of the formation rate and temperature indicates that if the temperature decreases the ternary SA-MOA-DMA system becomes increasingly important in NPF events.},
	annote = {no-access},
	author = {Wang, Zhong-Quan and Liu, Yi-Rong and Wang, Chun-Yu and Jiang, Shuai and Feng, Ya-Juan and Huang, Teng and Huang, Wei},
	da = {2021/06/18/},
	date-added = {2021-06-21 22:17:44 -0400},
	date-modified = {2021-06-21 22:17:49 -0400},
	doi = {https://doi.org/10.1016/j.atmosenv.2021.118558},
	isbn = {1352-2310},
	journal = {Atmospheric Environment},
	keywords = {Nucleation mechanism; Proton transfer; Evaporation rate; Atmospheric relevance},
	pages = {118558},
	title = {Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications},
	ty = {JOUR},
	url = {https://www.sciencedirect.com/science/article/pii/S1352231021003800},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1352231021003800},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.atmosenv.2021.118558}}

@article{Alcantara:2021uv,
	annote = {cite-model},
	author = {Alcantara, Murilo Leite and Pacheco, Kelvin Andr{\'e} and Bresciani, Antonio Esio and Brito Alves, Rita Maria},
	booktitle = {Industrial \& Engineering Chemistry Research},
	da = {2021/06/16},
	date = {2021/06/16},
	date-added = {2021-06-21 22:15:00 -0400},
	date-modified = {2021-06-21 22:15:11 -0400},
	doi = {10.1021/acs.iecr.1c00989},
	isbn = {0888-5885},
	journal = {Industrial \& Engineering Chemistry Research},
	journal1 = {Ind. Eng. Chem. Res.},
	m3 = {doi: 10.1021/acs.iecr.1c00989},
	month = {06},
	publisher = {American Chemical Society},
	title = {Thermodynamic Analysis of Carbon Dioxide Conversion Reactions. Case Studies: Formic Acid and Acetic Acid Synthesis},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.iecr.1c00989},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.iecr.1c00989}}

@article{MUTTI2021167454,
	abstract = {Most of the commercial WLEDs have a lack of red-emission component resulting in cool white illumination. Aiming this issue, in this paper, we present the synthesis and characterization of two lanthanide complexes, [Eu(salen)2] and [Gd(salen)2], with a Schiff base type ligand, the salen (N,N′-ethylene-bis(salicylidenimine)). Both complexes were characterized by conventional spectroscopy techniques to confirm their preparation, and the free software LUMPAC was used as a friendly interface to determine the experimental intensity parameters (Ω2 and Ω4) for Eu-complex, it was also used to optimize the complex structure, perform theoretical calculations of excited states, and intensity parameters. The Eu-complex was immobilized in PMMA films in different amounts, and their photophysics properties were analyzed. The 7.5wt% doped film showed the best results (τ = 0.226 ms; ΦEuEu = 9.61%), and it was chosen to coat a UV LED-chip (λem = 400nm $\pm$ 10nm) to fabricate a red emissive LED-prototype; also, a prototype with a blend between powdered Eu-complex and cyanoacrylate glue was fabricated, and their emission behavior and radiant photostability were compared. The prototype with the doped PMMA film exhibited poorer radiant photostability than the powder prototype after 24h of operation. Thus, the [Eu(salen)2] powder prototype gather some important characteristics to be used as a red component of warm WLEDs.},
	annote = {no-access},
	author = {A.M.G. Mutti and F.S.M. Canisares and W.B.S. Machini and A.M. Pires and M.F.S. Teixeira and S.A.M. Lima},
	date-added = {2021-06-18 18:19:11 -0400},
	date-modified = {2021-06-18 18:19:15 -0400},
	doi = {https://doi.org/10.1016/j.ijleo.2021.167454},
	issn = {0030-4026},
	journal = {Optik},
	keywords = {Schiff base, lanthanide, rare earth, theoretical calculation, WLEDs, europium(III)},
	pages = {167454},
	title = {A spectroscopic experimental and semi-empirical study of [Eu(salen)2] as a red-emitter for phosphor-converted UV LED},
	url = {https://www.sciencedirect.com/science/article/pii/S0030402621010822},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0030402621010822},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ijleo.2021.167454}}

@article{Vyas:2021ug,
	annote = {no-calc},
	author = {Vyas, Vivek K. and Bhati, Sapna and Patel, Shivani and Ghate, Manjunath},
	booktitle = {Journal of Biomolecular Structure and Dynamics},
	date = {2021/06/15},
	date-added = {2021-06-18 18:18:29 -0400},
	date-modified = {2021-06-18 18:18:35 -0400},
	doi = {10.1080/07391102.2021.1932598},
	isbn = {0739-1102},
	journal = {Journal of Biomolecular Structure and Dynamics},
	journal1 = {null},
	m3 = {doi: 10.1080/07391102.2021.1932598},
	month = {06},
	pages = {1--26},
	publisher = {Taylor \& Francis},
	title = {Structure- and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards},
	ty = {JOUR},
	url = {https://doi.org/10.1080/07391102.2021.1932598},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/07391102.2021.1932598}}

@article{no-bib6,
	author = {B. Mahipal Red