3DRISM Multigrid Algorithm for Fast Solvation Free Energy Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct200815v ◽

2012 ◽

Vol 8 (6) ◽

pp. 2062-2070 ◽

Author(s):

Volodymyr P. Sergiievskyi ◽

Maxim V. Fedorov

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Multigrid Algorithm

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Performing solvation free energy calculations in LAMMPS using the decoupling approach

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-020-00303-3 ◽

2020 ◽

Vol 34 (6) ◽

pp. 641-646

Author(s):

Vikram Khanna ◽

Jacob I. Monroe ◽

Michael F. Doherty ◽

Baron Peters

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Decoupling Approach

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Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00692 ◽

2017 ◽

Vol 13 (12) ◽

pp. 6266-6274 ◽

Author(s):

Andreas Mecklenfeld ◽

Gabriele Raabe

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Partial Charges

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Evaluation of the SAFT-γ Mie force field with solvation free energy calculations

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.11.018 ◽

2019 ◽

Vol 484 ◽

pp. 88-97 ◽

Author(s):

Isabela Q. Matos ◽

Charlles R.A. Abreu

Keyword(s):

Free Energy ◽

Force Field ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Energy Calculations

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Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp505332p ◽

2014 ◽

Vol 119 (3) ◽

pp. 810-823 ◽

Author(s):

Magnus Lundborg ◽

Erik Lindahl

Keyword(s):

Free Energy ◽

Force Fields ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Topology Generation

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Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations

Journal of Computational Chemistry ◽

10.1002/jcc.540150308 ◽

1994 ◽

Vol 15 (3) ◽

pp. 333-345 ◽

Author(s):

Xiannong Chen ◽

Libero Bartolotti ◽

Khalid Ishaq ◽

Alexander Tropsha

Keyword(s):

Free Energy ◽

Molecular Mechanics ◽

Molecular Simulation ◽

Solvation Free Energy ◽

Boronic Acids ◽

Free Energy Calculations ◽

Energy Calculations

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A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution

The Journal of Chemical Physics ◽

10.1063/1.4953191 ◽

2016 ◽

Vol 144 (22) ◽

pp. 224104 ◽

Author(s):

Tomonari Sumi ◽

Yutaka Maruyama ◽

Ayori Mitsutake ◽

Kenichiro Koga

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Functional Theory ◽

Energy Calculations ◽

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Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute

The Journal of Physical Chemistry ◽

10.1021/jp951780e ◽

1996 ◽

Vol 100 (5) ◽

pp. 1515-1523 ◽

Author(s):

Gregory J. Tawa ◽

Richard L. Martin ◽

Lawrence R. Pratt ◽

Thomas V. Russo

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Functional Theory ◽

Energy Calculations ◽

Dielectric Model

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Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b11905 ◽

2018 ◽

Vol 123 (4) ◽

pp. 901-908 ◽

Author(s):

Pan Zhang ◽

Lin Shen ◽

Weitao Yang

Keyword(s):

Machine Learning ◽

Free Energy ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Learning Models ◽

Energy Calculations ◽

Machine Learning Models

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A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges

ACS Omega ◽

10.1021/acsomega.0c01148 ◽

2020 ◽

Vol 5 (28) ◽

pp. 17170-17181

Author(s):

Braden D. Kelly ◽

William R. Smith

Keyword(s):

Free Energy ◽

Force Fields ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Fixed Charge ◽

Simple Method ◽

Energy Calculations ◽

Polarization Effects

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Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy

Journal of Computational Chemistry ◽

10.1002/jcc.26055 ◽

2019 ◽

Vol 40 (32) ◽

pp. 2801-2809 ◽

Author(s):

Xiangyu Jia

Keyword(s):

Free Energy ◽

Solvation Free Energy ◽

Free Energy Calculations ◽

Fixed Charge ◽

Energy Calculations ◽

Charge Model ◽

Reference Potential ◽

Potential Strategy

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