Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, United States
Funder
Arkansas Biosciences Institute
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.1c00006
Reference129 articles.
1. Water Dynamics in the Hydration Shells of Biomolecules
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