Extended electron distributions applied to the molecular mechanics of some intermolecular interactions. II. Organic complexes

Journal of Computer-aided Molecular Design
Jeremy G Vinter

Abstract

Extended electron distributions (XEDs) have been used to simulate the formation of complexes by intermolecular interaction via: (i) aromatic stacking; and (ii) hydrogen bonding. The results qualitatively reproduce experimental observations. In contrast, atom-centred partial charges fail to reproduce highly hydrogen-bonded systems, but make little difference in cases where interactions are driven largely by van der Waals forces. The dielectric constant used in the Coulombic term has been shown to be significant in defining the type and properties of these interactions when XEDs are employed. Some consideration has been given to solvation and entropy effects.

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Citations

Nov 4, 2008·Journal of Biomolecular NMR·Marina CioffiMike P Williamson
Dec 12, 2012·Quarterly Reviews of Biophysics·Pengyu RenNathan A Baker
Jan 1, 2007·Expert Opinion on Drug Discovery·Tim CheeserightAndy Vinter Phd
May 1, 2012·Journal of Computational Chemistry·Christian KramerMarkus Meuwly
Apr 13, 2000·Journal of Chemical Information and Computer Sciences·D J Livingstone
Mar 31, 2012·Journal of Chemical Information and Modeling·Ahmed El KerdawyTimothy Clark
Mar 28, 2008·Journal of Medicinal Chemistry·Marina CioffiAndrea Spitaleri
Dec 5, 2008·Journal of Chemical Information and Modeling·Ravi K NandigamJeffrey J Sutherland
Nov 11, 2008·Journal of Chemical Information and Modeling·Timothy J CheeserightJeremy G Vinter
May 1, 2014·Wiley Interdisciplinary Reviews. Computational Molecular Science·Christopher M Baker, Robert B Best
Apr 14, 2017·Journal of Chemical Theory and Computation·Cui LiuDong-Xia Zhao
Mar 28, 2006·Journal of Chemical Information and Modeling·Tim CheeserightAndy Vinter

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