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Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction.
Böser, Julian; Kubar, Tomás; Elstner, Marcus; Maag, Denis.
Affiliation
  • Böser J; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
  • Kubar T; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
  • Elstner M; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
  • Maag D; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
J Chem Phys ; 157(15): 154104, 2022 Oct 21.
Article in En | MEDLINE | ID: mdl-36272777
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Glutaredoxins / Molecular Dynamics Simulation Limits: Humans Language: En Journal: J Chem Phys Year: 2022 Document type: Article Affiliation country: Alemania Country of publication: Estados Unidos
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Glutaredoxins / Molecular Dynamics Simulation Limits: Humans Language: En Journal: J Chem Phys Year: 2022 Document type: Article Affiliation country: Alemania Country of publication: Estados Unidos