Open AccessRelative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach
Author(s) -
Piero Procacci
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.2c00295
Subject(s) - non equilibrium thermodynamics , computer science , statistical physics , massively parallel , topology (electrical circuits) , dissipation , physics , parallel computing , thermodynamics , mathematics , combinatorics
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