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QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH
Å ebesta, Filip, Å ebera, Jakub, Sychrovský, VladimÃr, Tanaka, Yoshiyuki, Burda, Jaroslav V.Language:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.26194
Date:
March, 2020
File:
PDF, 2.25 MB
english, 2020