"QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine ..."

Filip Sebesta et al. (2020)

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DOI: 10.1002/JCC.26194

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type: Journal Article

metadata version: 2024-05-07

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Filip Sebesta, Jakub Sebera, Vladimír Sychrovský, Yoshiyuki Tanaka, Jaroslav V. Burda:
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. J. Comput. Chem. 41(16): 1509-1520 (2020)

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