Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor
, 2023 In this work, we proposed a graphic molecular-orbital-pair-based descriptor to predict intermolecular electronic couplings (ECs). We transform the numeric grid points data of the molecular orbitals (MOs) involved in the charge or energy transfer ...
Jingheng, Deng, Shuming, Bai
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Toxics, 2023 Oral reference dose (RfD) is a key parameter for deriving the human health ambient water quality criteria (AWQC) for non-carcinogenic substances. In this study, a non-experimental approach was used to calculate the RfD values, which explore the potential
Shu-Hui Men +6 more
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Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space. [PDF]
PLoS ONE, 2014 In order to explore atomic asymmetry and molecular chirality in 2D space, benzenoids composed of 3 to 11 hexagons in 2D space were enumerated in our laboratory.
Tanfeng Zhao +3 more
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Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors [PDF]
Genomics & Informatics, 2013 The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors.
Hyun Keun Chee, S. June Oh
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Small Molecular Drug Screening Based on Clinical Therapeutic Effect
Molecules, 2022 Virtual screening can significantly save experimental time and costs for early drug discovery. Drug multi-classification can speed up virtual screening and quickly predict the most likely class for a drug.
Cai Zhong +4 more
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COMPUTER MODELING AS ONE OF CONTEMPORARY METHODS OF FORECASTING IN PHARMACEUTICAL TECHNOLOGY
Фармация и фармакология (Пятигорск), 2015 The work presents researches devoted to the forecasting of compatibility of additive and drug substances with a method of computer modeling for its use in composition elaboration and technology of transdermal therapeutic systems.
S. O. Losenkova +3 more
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, 2020 Protective coatings have been shown to effectively suppress Mn ion dissolution from the spinel LiMn2O4 lithium-ion battery cathode by stabilizing the surface against undesired side reactions with the electrolyte.
Robert E. Warburton (8469045) +4 more
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Estimating the Laplacian Energy-Like Molecular Structure Descriptor [PDF]
, 2012 Lower and upper bounds for the Laplacian energy-like (LEL) molecular structure descriptor are obtained, better than those previously known. These bonds are in terms of number of vertices and edges of the underlying molecular graph and of graph complexity
Ivan Gutman, Gutman, Ivan
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Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity
Hittite Journal of Science and Engineering, 2020 Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene.
Oyegoke Toyese +3 more
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Supplementary Material for Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor [PDF]
Journal of the Serbian Chemical Society, 2011 n ...
MOHAMMAD H. FATEMI and ZAHRA GHORBANNEZHAD
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