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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Fast Calculation of Electrostatic Solvation Free Energy in Simple Ionic Fluids Using an Energy-Scaled Debye–Hückel Theory

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c01643 ◽

2021 ◽

pp. 6262-6268

Author(s):

Tiejun Xiao ◽

Yun Zhou

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Fast Calculation ◽

Ionic Fluids ◽

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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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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 ◽

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 ◽

Reference Interaction Site

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Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

Journal of Computational Chemistry ◽

10.1002/jcc.25101 ◽

2017 ◽

Vol 39 (4) ◽

pp. 202-217 ◽

Author(s):

Tomonari Sumi ◽

Yutaka Maruyama ◽

Ayori Mitsutake ◽

Kenji Mochizuki ◽

Kenichiro Koga

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Solvation Free Energy ◽

Functional Theory ◽

Temperature And Pressure

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1J1015 Web application for fast solvation free energy calculation using PC cluster

Seibutsu Butsuri ◽

10.2142/biophys.42.s54_3 ◽

2002 ◽

Vol 42 (supplement2) ◽

pp. S54

Author(s):

Y. Yamashita ◽

M. Masuya

Keyword(s):

Free Energy ◽

Web Application ◽

Solvation Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

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Structural and Thermodynamic Investigations on the Aggregation and Folding of Acylphosphatase by Molecular Dynamics Simulations and Solvation Free Energy Analysis

Journal of the American Chemical Society ◽

10.1021/ja1116233 ◽

2011 ◽

Vol 133 (18) ◽

pp. 7075-7083 ◽

Author(s):

Song-Ho Chong ◽

Chewook Lee ◽

Guipeun Kang ◽

Mirae Park ◽

Sihyun Ham

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Energy Analysis ◽

Solvation Free Energy ◽

Dynamics Simulations ◽

Free Energy Analysis

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Solvation free energy of the proton in acetonitrile

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116032 ◽

2021 ◽

Vol 335 ◽

pp. 116032

Author(s):

Alhadji Malloum ◽

Jeanet Conradie

Keyword(s):

Free Energy ◽

Solvation Free Energy

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New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00615 ◽

2018 ◽

Vol 15 (1) ◽

pp. 371-381 ◽

Author(s):

Wenkun Wu ◽

John Kieffer

Keyword(s):

Free Energy ◽

Aqueous Solutions ◽

Small Molecules ◽

Hybrid Method ◽

Solvation Free Energy

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End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.054 ◽

2010 ◽

Vol 496 (4-6) ◽

pp. 351-355 ◽

Author(s):

Yasuhito Karino ◽

Maxim V. Fedorov ◽

Nobuyuki Matubayasi

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

End Point ◽

Amino Acid Analogs ◽

Point Calculation

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Connecting Cluster Anion Properties to Bulk: Ion Solvation Free Energy Trends with Cluster Size and the Surface vs Internal Nature of Iodide in Water Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp962490g ◽

1997 ◽

Vol 101 (11) ◽

pp. 2055-2063 ◽

Author(s):

James V. Coe

Keyword(s):

Free Energy ◽

Cluster Size ◽

Water Clusters ◽

Solvation Free Energy ◽

Cluster Anion ◽

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