First principles and classical molecular dynamics simulations of solvated benzene

The Journal of Chemical Physics
Markus AlleschGiulia Galli

Abstract

We have performed extensive ab initio and classical molecular dynamics (MD) simulations of benzene in water in order to examine the unique solvation structures that are formed. Qualitative differences between classical and ab initio MD simulations are found and the importance of various technical simulation parameters is examined. Our comparison indicates that nonpolarizable classical models are not capable of describing the solute-water interface correctly if local interactions become energetically comparable to water hydrogen bonds. In addition, a comparison is made between a rigid water model and fully flexible water within ab initio MD simulations which shows that both models agree qualitatively for this challenging system.

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Citations

Aug 17, 2011·Proceedings of the National Academy of Sciences of the United States of America·Gaurav Chopra, Michael Levitt
Jan 14, 2012·The Journal of Chemical Physics·Margarida P S MateusBenedito J Costa Cabral
Jan 19, 2011·The Journal of Chemical Physics·Jue WangM-V Fernández-Serra
Mar 25, 2010·The Journal of Chemical Physics·Arrigo CalzolariAlessandra Catellani
Jun 26, 2018·Physical Chemistry Chemical Physics : PCCP·Ashu Choudhary, Amalendu Chandra
Nov 14, 2013·Physical Chemistry Chemical Physics : PCCP·Molla R Islam, P R Sundararajan
May 24, 2019·The Journal of Chemical Physics·Dillon C YostYosuke Kanai
Jun 21, 2014·Physical Chemistry Chemical Physics : PCCP·Cen-Feng Fu, Shan Xi Tian
Mar 6, 2009·The Journal of Physical Chemistry. a·Katie A MaerzkeJ Ilja Siepmann
Dec 19, 2008·The Journal of Physical Chemistry. B·Jonathan PateteJoseph M Serafin
Jul 31, 2013·Journal of Chemical Theory and Computation·Pan WuWeitao Yang
Jun 26, 2015·The Journal of Physical Chemistry. B·Ashu Choudhary, Amalendu Chandra
Nov 19, 2015·Journal of Chemical Theory and Computation·Hideaki TakahashiAkihiro Morita
Dec 15, 2010·Journal of the American Chemical Society·Makoto KuniedaToshifumi Matsuoka
Jan 31, 2013·The Journal of Physical Chemistry. B·N Galamba

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Methods Mentioned

BETA
protein folding

Software Mentioned

OPLS
AA
GROMACS

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