Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy

Olgun Guvench; Jörg Weiser; Peter Shenkin; István Kolossváry; W. Clark Still

doi:10.1002/jcc.1167

Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy

Journal of Computational Chemistry ◽

10.1002/jcc.1167 ◽

2001 ◽

Vol 23 (2) ◽

pp. 214-221 ◽

Cited By ~ 24

Author(s):

Olgun Guvench ◽

Jörg Weiser ◽

Peter Shenkin ◽

István Kolossváry ◽

W. Clark Still

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy

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Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

The Journal of Chemical Physics ◽

10.1063/1.2001632 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074508 ◽

Cited By ~ 39

Author(s):

Eduard Westphal ◽

Josefredo R. Pliego

Keyword(s):

Free Energy ◽

Ab Initio ◽

Dimethyl Sulfoxide ◽

Continuum Model ◽

Solvation Free Energy ◽

Dimethyl Sulfoxide Solution ◽

Model Study ◽

Na Ions

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Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

The Journal of Physical Chemistry B ◽

10.1021/jp9621991 ◽

1997 ◽

Vol 101 (6) ◽

pp. 1051-1057 ◽

Cited By ~ 157

Author(s):

Claudio Amovilli ◽

Benedetta Mennucci

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Pauli Repulsion ◽

Polarizable Continuum

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Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

Journal of Computational Chemistry ◽

10.1002/jcc.20480 ◽

2006 ◽

Vol 27 (15) ◽

pp. 1769-1780 ◽

Cited By ~ 34

Author(s):

Carles Curutchet ◽

Modesto Orozco ◽

F. Javier Luque ◽

Benedetta Mennucci ◽

Jacopo Tomasi

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Quantum Mechanical ◽

Polarizable Continuum

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2P037 Calculation of solvation free energy of biomolecules : Evaluation of numerical error of continuum model

Seibutsu Butsuri ◽

10.2142/biophys.45.s129_1 ◽

2005 ◽

Vol 45 (supplement) ◽

pp. S129

Author(s):

T. Takahashi

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Numerical Error

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Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

Journal of Computational Chemistry ◽

10.1002/jcc.20248 ◽

2005 ◽

Vol 26 (11) ◽

pp. 1096-1105 ◽

Cited By ~ 15

Author(s):

Caterina Benzi ◽

Maurizio Cossi ◽

Roberto Improta ◽

Vincenzo Barone

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Polarizable Continuum Model ◽

Polarizable Continuum

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Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

Journal of Chemical Theory and Computation ◽

10.1021/ct9006037 ◽

2010 ◽

Vol 6 (5) ◽

pp. 1622-1637 ◽

Cited By ~ 26

Author(s):

Christopher R. Corbeil ◽

Traian Sulea ◽

Enrico O. Purisima

Keyword(s):

Free Energy ◽

Continuum Model ◽

Solvation Free Energy ◽

Rapid Prediction

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The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

The Journal of Physical Chemistry A ◽

10.1021/jp004192w ◽

2001 ◽

Vol 105 (30) ◽

pp. 7241-7247 ◽

Cited By ~ 279

Author(s):

Josefredo R. Pliego ◽

José M. Riveros

Keyword(s):

Free Energy ◽

Continuum Model ◽

Ionic Species ◽

Solvation Free Energy

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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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To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

Journal of Computational Chemistry ◽

10.1002/jcc.26498 ◽

2021 ◽

Vol 42 (11) ◽

pp. 787-792

Author(s):

Alexei Nikitin ◽

Vladislava Milchevskaya ◽

Alexander Lyubartsev

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Fast Calculation

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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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