Solvation free-energy pressure corrections in the three dimensional reference interaction site model

Volodymyr Sergiievskyi; Guillaume Jeanmairet; Maximilien Levesque; Daniel Borgis

doi:10.1063/1.4935065

Solvation free-energy pressure corrections in the three dimensional reference interaction site model

The Journal of Chemical Physics ◽

10.1063/1.4935065 ◽

2015 ◽

Vol 143 (18) ◽

pp. 184116 ◽

Cited By ~ 38

Author(s):

Volodymyr Sergiievskyi ◽

Guillaume Jeanmairet ◽

Maximilien Levesque ◽

Daniel Borgis

Keyword(s):

Free Energy ◽

Three Dimensional ◽

Solvation Free Energy ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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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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Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00330 ◽

2019 ◽

Vol 59 (9) ◽

pp. 3770-3781 ◽

Cited By ~ 4

Author(s):

Shoichi Tanimoto ◽

Norio Yoshida ◽

Tsuyoshi Yamaguchi ◽

Seiichiro L. Ten-no ◽

Haruyuki Nakano

Keyword(s):

Free Energy ◽

Model Theory ◽

Solvation Free Energy ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Improved estimates for hydration free energy obtained by the reference interaction site model

Chemical Physics Letters ◽

10.1016/j.cplett.2007.10.003 ◽

2007 ◽

Vol 448 (4-6) ◽

pp. 198-202 ◽

Cited By ~ 76

Author(s):

Gennady N. Chuev ◽

Maxim V. Fedorov ◽

Jason Crain

Keyword(s):

Free Energy ◽

Hydration Free Energy ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics simulation and three-dimensional reference interaction site model theory

The Journal of Chemical Physics ◽

10.1063/1.2904865 ◽

2008 ◽

Vol 128 (18) ◽

pp. 185102 ◽

Cited By ~ 12

Author(s):

Yoshiteru Yonetani ◽

Yutaka Maruyama ◽

Fumio Hirata ◽

Hidetoshi Kono

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Computational Methods ◽

Model Theory ◽

Three Dimensional ◽

Dynamics Simulation ◽

Interaction Site ◽

Site Model ◽

Dna Hydration ◽

Reference Interaction Site

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Development of a solvent-polarizable three-dimensional reference interaction-site model theory

The Journal of Chemical Physics ◽

10.1063/5.0004173 ◽

2020 ◽

Vol 152 (11) ◽

pp. 114108 ◽

Cited By ~ 1

Author(s):

Norio Yoshida ◽

Tsuyoshi Yamaguchi

Keyword(s):

Model Theory ◽

Three Dimensional ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Theoretical study for partial molar volume of amino acids and polypeptides by the three-dimensional reference interaction site model

The Journal of Chemical Physics ◽

10.1063/1.1369138 ◽

2001 ◽

Vol 114 (21) ◽

pp. 9506-9511 ◽

Cited By ~ 66

Author(s):

Yuichi Harano ◽

Takashi Imai ◽

Andriy Kovalenko ◽

Masahiro Kinoshita ◽

Fumio Hirata

Keyword(s):

Amino Acids ◽

Molar Volume ◽

Partial Molar Volume ◽

Theoretical Study ◽

Three Dimensional ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Improving the Performance of the Coupled Reference Interaction Site Model−Hyper-netted Chain (RISM−HNC)/Simulation Method for Free Energy of Solvation

The Journal of Physical Chemistry B ◽

10.1021/jp077179l ◽

2008 ◽

Vol 112 (8) ◽

pp. 2340-2348 ◽

Cited By ~ 5

Author(s):

Holly Freedman ◽

Ly Le ◽

Jack A. Tuszynski ◽

Thanh N. Truong

Keyword(s):

Free Energy ◽

Simulation Method ◽

Free Energy Of Solvation ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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Correction terms for the solvation free energy functional of three-dimensional reference interaction site model based on the reference-modified density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111160 ◽

2019 ◽

Vol 291 ◽

pp. 111160

Author(s):

Yutaka Maruyama

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Three Dimensional ◽

Energy Functional ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Free Energy Functional ◽

Correction Terms

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Free energy profiles of electron transfer at water–electrode interface studied by the reference interaction site model theory

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00372-3 ◽

1999 ◽

Vol 305 (3-4) ◽

pp. 251-257 ◽

Cited By ~ 9

Author(s):

Ryo Akiyama ◽

Masahiro Kinoshita ◽

Fumio Hirata

Keyword(s):

Electron Transfer ◽

Free Energy ◽

Model Theory ◽

Interaction Site ◽

Site Model ◽

Energy Profiles ◽

Electrode Interface ◽

Reference Interaction Site ◽

Free Energy Profiles

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Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.059 ◽

2018 ◽

Vol 695 ◽

pp. 69-78 ◽

Cited By ~ 8

Author(s):

Preeti Pandey ◽

Rakesh Srivastava ◽

Pradipta Bandyopadhyay

Keyword(s):

Free Energy ◽

Molecular Mechanics ◽

Surface Area ◽

Metal Ion ◽

Binding Free Energy ◽

Three Dimensional ◽

Statistical Test ◽

Interaction Site ◽

Site Model ◽

Poisson Boltzmann

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