Robust Free Energy Perturbation Protocols for Creating Molecules in Solution
Author:
Affiliation:
1. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States
2. Department of Physics and Astronomy, University of California, Los Angeles, California 90095, United States
Funder
U.S. Department of Health and Human Services
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00213
Reference42 articles.
1. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
2. Monte Carlo simulation of differences in free energies of hydration
3. Free energy calculations: a breakthrough for modeling organic chemistry in solution
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5. Calculating Free Energy Differences Using Perturbation Theory
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