Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs-Reference-Cited by-同舟云学术

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Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

Published:2017-06-10 Issue:23 Volume:38 Page:2047-2055
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Harger Matthew¹^ORCID,Li Daniel¹,Wang Zhi²,Dalby Kevin³,Lagardère Louis⁴,Piquemal Jean‐Philip⁵⁶^ORCID,Ponder Jay²,Ren Pengyu¹

Affiliation:

1. Department of Biomedical EngineeringUniversity of Texas at AustinAustin Texas78712

2. Department of ChemistryWashington University in St. LouisSt. Louis Missouri63130

3. Division of Chemical Biology and Medicinal ChemistryUniversity of Texas at AustinAustin Texas78712

4. Institut des Sciences du Calcul et des Données, UPMC Université Paris 06F‐75005Paris France

5. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC, UMR7616 CNRSParis France

6. Institut Universitaire de FranceParis Cedex 0575231 France

Funder

National Institutes of Health

CPRIT

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24853

Reference88 articles.

1. Solubility of KF and NaCl in water by molecular simulation

2. Protein Thermostability Calculations Using Alchemical Free Energy Simulations

3. Ion-water interaction potentials derived from free energy perturbation simulations

4. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

5. Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride

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