Spatial Decomposition of Solvation Free Energy Based on the 3D Integral Equation Theory of Molecular Liquid: Application to Miniproteins

Takeshi Yamazaki; Andriy Kovalenko

doi:10.1021/jp1082938

Spatial Decomposition of Solvation Free Energy Based on the 3D Integral Equation Theory of Molecular Liquid: Application to Miniproteins

The Journal of Physical Chemistry B ◽

10.1021/jp1082938 ◽

2011 ◽

Vol 115 (2) ◽

pp. 310-318 ◽

Cited By ~ 20

Author(s):

Takeshi Yamazaki ◽

Andriy Kovalenko

Keyword(s):

Integral Equation ◽

Free Energy ◽

Solvation Free Energy ◽

Integral Equation Theory ◽

Spatial Decomposition ◽

Molecular Liquid

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Comparative Study on Solvation Free Energy Expressions in Reference Interaction Site Model Integral Equation Theory

The Journal of Physical Chemistry B ◽

10.1021/jp053259i ◽

2005 ◽

Vol 109 (36) ◽

pp. 17290-17295 ◽

Cited By ~ 31

Author(s):

Kazuto Sato ◽

Hiroshi Chuman ◽

Seiichiro Ten-no

Keyword(s):

Integral Equation ◽

Free Energy ◽

Comparative Study ◽

Solvation Free Energy ◽

Integral Equation Theory ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Solvation Free Energy of Polar and Nonpolar Molecules in Water: An Extended Interaction Site Integral Equation Theory in Three Dimensions

The Journal of Physical Chemistry B ◽

10.1021/jp992712l ◽

2000 ◽

Vol 104 (4) ◽

pp. 796-805 ◽

Cited By ~ 97

Author(s):

Qishi Du ◽

Dmitrii Beglov ◽

Benoît Roux

Keyword(s):

Integral Equation ◽

Free Energy ◽

Solvation Free Energy ◽

Three Dimensions ◽

Integral Equation Theory ◽

Interaction Site ◽

Extended Interaction ◽

Nonpolar Molecules

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A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids

The Journal of Chemical Physics ◽

10.1063/1.4733393 ◽

2012 ◽

Vol 137 (2) ◽

pp. 024106 ◽

Cited By ~ 14

Author(s):

Kentaro Kido ◽

Daisuke Yokogawa ◽

Hirofumi Sato

Keyword(s):

Integral Equation ◽

Free Energy ◽

Solvation Free Energy ◽

Integral Equation Theory ◽

Molecular Liquids ◽

Accurate Evaluation

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Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/34/344004 ◽

2016 ◽

Vol 28 (34) ◽

pp. 344004 ◽

Cited By ~ 1

Author(s):

Florian Mrugalla ◽

Stefan M Kast

Keyword(s):

Integral Equation ◽

Free Energy ◽

Liquid State ◽

Molecular Complexes ◽

Integral Equation Theory ◽

Energy Derivatives

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Assessment of free energy expressions in RISM integral equation theory: theoretical prediction of partition coefficients revisited

Molecular Physics ◽

10.1080/00268970903451848 ◽

2010 ◽

Vol 108 (3-4) ◽

pp. 327-332 ◽

Cited By ~ 28

Author(s):

Seiichiro Ten-no ◽

Jaewoon Jung ◽

Hiroshi Chuman ◽

Yukio Kawashima

Keyword(s):

Integral Equation ◽

Free Energy ◽

Theoretical Prediction ◽

Partition Coefficients ◽

Integral Equation Theory

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An integral equation theory for structural fluctuation in molecular liquid

Chemical Physics Letters ◽

10.1016/j.cplett.2010.01.061 ◽

2010 ◽

Vol 487 (4-6) ◽

pp. 241-245 ◽

Cited By ~ 6

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Molecular Liquid ◽

Structural Fluctuation

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Model for calculating the free energy of hydration of bioactive compounds based on integral equation theory of liquids

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793111020382 ◽

2011 ◽

Vol 5 (2) ◽

pp. 326-331 ◽

Cited By ~ 3

Author(s):

V. P. Sergiievskyi

Keyword(s):

Integral Equation ◽

Free Energy ◽

Bioactive Compounds ◽

Integral Equation Theory ◽

Theory Of Liquids ◽

Energy Of Hydration ◽

Free Energy Of Hydration

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Free energy and point defect distribution for heavily doped AgCl by an integral equation method

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1980625 ◽

1980 ◽

Vol 41 (C6) ◽

pp. C6-94-C6-96

Author(s):

A. R. Allnatt ◽

E. Loftus Allnatt

Keyword(s):

Integral Equation ◽

Free Energy ◽

Point Defect ◽

Integral Equation Method ◽

Equation Method ◽

Defect Distribution ◽

Heavily Doped

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Selective Ion Binding by Protein Probed with the Statistical Mechanical Integral Equation Theory

The Journal of Physical Chemistry B ◽

10.1021/jp0685535 ◽

2007 ◽

Vol 111 (17) ◽

pp. 4588-4595 ◽

Cited By ~ 34

Author(s):

Norio Yoshida ◽

Saree Phongphanphanee ◽

Fumio Hirata

Keyword(s):

Integral Equation ◽

Integral Equation Theory ◽

Ion Binding ◽

Statistical Mechanical

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A molecular simulation study on solvation free energy and structural properties of polycyclic aromatic hydrocarbons in supercritical water environment

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114274 ◽

2020 ◽

Vol 318 ◽

pp. 114274

Author(s):

Weijing Ding ◽

Yunan Chen ◽

Zhiwei Ge ◽

Wen Cao ◽

Hui Jin

Keyword(s):

Free Energy ◽

Polycyclic Aromatic Hydrocarbons ◽

Structural Properties ◽

Molecular Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Aromatic Hydrocarbons ◽

Water Environment ◽

Solvation Free Energy ◽

Polycyclic Aromatic

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