Authors
Braden D Kelly, William R Smith
Publication date
2020/7/7
Journal
Acs Omega
Volume
5
Issue
28
Pages
17170-17181
Publisher
American Chemical Society
Description
The incorporation of polarizability in classical force-field molecular simulations is an ongoing area of research. We focus here on its application to hydration free energy simulations of organic molecules. In contrast to computationally complex approaches involving the development of explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such simulations using standard fixed-charge force fields, which we call the alchemically polarized charges (APolQ) method. APolQ employs a standard classical alchemical free energy change simulation to calculate the free energy difference between a fully polarized solute particle in a condensed phase and its unpolarized state in a vacuum. APolQ can in principle be applied to any microscopically homogeneous system (e.g., pure or mixed solvents). We applied APolQ to hydration free energy data for a test set of 45 neutral …
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