06/01870 Free energy methods in molecular simulation

Fuel and Energy Abstracts ◽

10.1016/s0140-6701(06)81876-x ◽

2006 ◽

Vol 47 (4) ◽

pp. 283

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

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Free energy methods in molecular simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2004.09.017 ◽

2005 ◽

Vol 228-229 ◽

pp. 41-48 ◽

Author(s):

David A. Kofke

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

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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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Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling

The Journal of Chemical Physics ◽

10.1063/1.1359181 ◽

2001 ◽

Vol 114 (17) ◽

pp. 7303-7311 ◽

Author(s):

Nandou Lu ◽

David A. Kofke

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

Free Energy Perturbation ◽

Energy Perturbation

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Erratum: “Free-energy analysis of water affinity in polymer studied by atomistic molecular simulation combined with the theory of solutions in the energy representation” [J. Chem. Phys. 137, 234903 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4873166 ◽

2014 ◽

Vol 140 (16) ◽

pp. 169903 ◽

Author(s):

Tomonori Kawakami ◽

Isamu Shigemoto ◽

Nobuyuki Matubayasi

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

Energy Analysis ◽

Chem Phys ◽

Water Affinity ◽

Free Energy Analysis

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Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size

The Journal of Chemical Physics ◽

10.1063/1.3431525 ◽

2010 ◽

Vol 132 (22) ◽

pp. 224702 ◽

Author(s):

Eric M. Grzelak ◽

Jeffrey R. Errington

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

Interfacial Properties ◽

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Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering

Langmuir ◽

10.1021/acs.langmuir.7b02238 ◽

2017 ◽

Vol 33 (42) ◽

pp. 11217-11230 ◽

Author(s):

Dongliang Jin ◽

Benoit Coasne

Keyword(s):

Phase Diagram ◽

Free Energy ◽

Molecular Simulation ◽

Methane Hydrate ◽

Free Energy Calculations ◽

Energy Calculations

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Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c06107 ◽

2021 ◽

Author(s):

Ryan S. DeFever ◽

Edward J. Maginn

Keyword(s):

Free Energy ◽

Energy Methods ◽

Direct Simulation ◽

Salt Mixtures ◽

Alchemical Free Energy

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Evolution of Alchemical Free Energy Methods in Drug Discovery

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.0c00547 ◽

2020 ◽

Vol 60 (11) ◽

pp. 5308-5318 ◽

Author(s):

Lin Frank Song ◽

Kenneth M. Merz

Keyword(s):

Free Energy ◽

Drug Discovery ◽

Energy Methods ◽

Alchemical Free Energy

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Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

Annual Review of Biophysics and Bioengineering ◽

10.1146/annurev.bb.18.060189.002243 ◽

1989 ◽

Vol 18 (1) ◽

pp. 431-492 ◽

Author(s):

D L Beveridge ◽

F M DiCapua

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

Biomolecular Systems

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Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00544 ◽

2018 ◽

Vol 14 (11) ◽

pp. 5567-5582 ◽

Author(s):

Hannes H. Loeffler ◽

Stefano Bosisio ◽

Guilherme Duarte Ramos Matos ◽

Donghyuk Suh ◽

Benoit Roux ◽

...

Keyword(s):

Free Energy ◽

Molecular Simulation ◽

Simulation Software ◽

Free Energy Calculations ◽

Energy Calculations ◽

Software Packages

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