Open AccessGAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions
Author(s) -
Andreas Mecklenfeld,
G. Raabe
Publication year - 2020
Publication title -
admet and dmpk
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.309
H-Index - 13
ISSN - 1848-7718
DOI - 10.5599/admet.837
Subject(s) - solvation , force field (fiction) , thermodynamics , implicit solvation , chemistry , molecular dynamics , gibbs free energy , thermodynamic integration , work (physics) , statistical physics , computational chemistry , physics , molecule , quantum mechanics , organic chemistry
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