Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach

Braden Kelly; William R. Smith

doi:https://doi.org/10.1021/acs.jctc.9b01139

doi.org/10.1021/acs.jctc.9b01139

Original paper

Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach

,

Journal of Chemical Theory and Computation5.50

Volume: 16, Issue: 2, Pages: 1146 - 1161

Published: Jan 13, 2020

Paper Fields

Paper Details

Title

Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach

DOI

doi.org/10.1021/acs.jctc.9b01139

Published Date

Jan 13, 2020

Journal

Journal of Chemical Theory and Computation

Volume

16

Issue

2

Pages

1146 - 1161

Notes

History