Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening
- PMID: 33202912
- PMCID: PMC7698229
- DOI: 10.3390/molecules25225301
Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening
Abstract
In the first paragraph of his 1929 paper "Quantum Mechanics of Many-Electron Systems", Dirac wrote that "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble [...].
References
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- Dirac P.A.M. Quantum Mechanics of Many-Electron Systems. Proc. R. Soc. Lond. A. 1929;123:714–733.
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- Dimakis N., Salas I., Gonzalez L., Vadodaria O., Ruiz K., Bhatti M.I. Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function. Molecules. 2019;24:754. doi: 10.3390/molecules24040754. - DOI - PMC - PubMed
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- Ríos-Gutiérrez M., Domingo L.R., Esseffar M., Oubella A., Ait Itto M.Y. Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory. Molecules. 2020;25:1085. - PMC - PubMed
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