Improving the Efficiency of Non-equilibrium Sampling in the Aqueous Environment via Implicit-Solvent Simulations
Author:
Affiliation:
1. College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China
2. State Key Lab of CAD & CG, Zhejiang University, Hangzhou, Zhejiang 310058, China
Funder
Ministry of Science and Technology of the People's Republic of China
National Natural Science Foundation of China
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01139
Reference59 articles.
1. Frontiers in free-energy calculations of biological systems
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5. Nonequilibrium Equality for Free Energy Differences
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