Open AccessReduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction
Author(s) -
Julian Böser,
Tomáš Kubař,
Marcus Elstner,
Denis Maag
Publication year - 2022
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0123089
Subject(s) - molecular dynamics , chemistry , computational chemistry , metadynamics , glutaredoxin , density functional theory , thiol , glutathione , enzyme , organic chemistry
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