Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?
Author:
Affiliation:
1. Department of Chemistry, University of California, Riverside, California 92521, United States
Funder
National Institute of General Medical Sciences
Division of Molecular and Cellular Biosciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01142
Reference67 articles.
1. A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations
2. Frontiers in free-energy calculations of biological systems
3. Unconstrained enhanced sampling for free energy calculations of biomolecules: a review
4. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
5. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
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