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Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory.
Chemphyschem. 2022 Apr 20;23(8):e202200053. doi: 10.1002/cphc.202200053. Epub 2022 Mar 10.
Chemphyschem. 2022.
PMID: 35170169
Free PMC article.
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters.
Rovaletti A, Greco C, Ryde U.
Rovaletti A, et al.
J Mol Model. 2021 Feb 4;27(3):68. doi: 10.1007/s00894-020-04655-3.
J Mol Model. 2021.
PMID: 33538901
Free PMC article.
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