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.
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ABSTRACT:
SUBMITTER: Zheng D
PROVIDER: S-EPMC8679650 | biostudies-literature |
REPOSITORIES: biostudies-literature
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