A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation

The Journal of Chemical Physics
Hideaki TakahashiTomoshige Nitta

Abstract

A methodology has been proposed to compute the solvation free energy of a molecule described quantum chemically by means of quantum mechanical/molecular mechanical method combined with the theory of energy representation (QM/MM-ER). The present approximate approach is quite simple to implement and requires much less computational cost as compared with the free energy perturbation or thermodynamic integration. Furthermore, the electron distribution can be treated faithfully as a quantum chemical object, and it is no longer needed to employ the artificial interaction site model, a reduced form of the realistic electron distribution, which is commonly used in the conventional solution theory. The point of the present approach is to employ the QM solute with electron density fixed at its average distribution in order to make the solute-solvent interaction pairwise. Then, the solvation free energy can be computed within the standard framework of the energy representation. The remaining minor contribution originating from the many-body effect inherent in the quantum mechanical description can be evaluated separately within a similar framework if necessary. As a test calculation, the method has been applied to a QM water solute solvat...Continue Reading

References

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Citations

May 27, 2008·The Journal of Chemical Physics·Nobuyuki MatubayasiMasaru Nakahara
Mar 4, 2005·The Journal of Chemical Physics·Nobuyuki Matubayasi, Masaru Nakahara
Mar 5, 2016·The Journal of Chemical Physics·Yu YamamoriNobuyuki Matubayasi
Jul 21, 2015·Protein Science : a Publication of the Protein Society·Fumitaka KamoNobuyuki Matubayasi
Jun 14, 2014·Journal of Computational Chemistry·Shun Sakuraba, Nobuyuki Matubayasi
Apr 24, 2013·Physical Chemistry Chemical Physics : PCCP·Hirofumi Sato
Apr 2, 2018·The Journal of Chemical Physics·Yoshihiko TokunagaNobuyuki Matubayasi
Mar 8, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tatsuya IshiyamaAkihiro Morita
Feb 19, 2013·Physical Chemistry Chemical Physics : PCCP·Yasuhito Karino, Nobuyuki Matubayasi
Nov 23, 2017·The Journal of Chemical Physics·Yu Yamamori, Nobuyuki Matubayasi
Apr 9, 2018·The Journal of Chemical Physics·Hideaki TakahashiAkihiro Morita
Jul 2, 2018·The Journal of Chemical Physics·Yin-Jia ZhangAndrew A Peterson
Mar 25, 2019·The Journal of Chemical Physics·Hideaki TakahashiAkihiro Morita
Jan 9, 2015·The Journal of Physical Chemistry. B·Ryosuke IshizukaYasuhiro Umebayashi
Apr 6, 2011·The Journal of Physical Chemistry. B·Hideaki TakahashiNobuyuki Matubayasi
Nov 19, 2015·Journal of Chemical Theory and Computation·Hideaki TakahashiAkihiro Morita
Jul 10, 2019·The Journal of Physical Chemistry. B·Hideaki TakahashiAkihiro Morita

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