http://hdl.handle.net/20.500.12128/22775
Title: | Theoretical Studies of Acetyl-CoA Synthase Catalytic Mechanism |
Authors: | Jaworska, Maria Lodowski, Piotr |
Keywords: | acetyl coenzyme A synthase; ACS; nickel; protonation; methylation; pKa; reduction potential; DFT |
Issue Date: | 2022 |
Citation: | "Catalysts", Vol. 12, iss. 2, 2022, art. no 195, s. 1-21 |
Abstract: | DFT calculations were performed for the A-cluster from the enzyme Acetyl-CoA synthase (ACS). The acid constants (pKa), reduction potentials, and pH-dependent reduction potential for the A-cluster with different oxidation states and ligands were calculated. Good agreement of the reduction potentials, dependent on pH in the experiment, was obtained. On the basis of the calculations, a mechanism for the methylation reaction involving two–electron reduction and protonation on the proximal nickel atom of the reduced A-cluster is proposed. |
URI: | http://hdl.handle.net/20.500.12128/22775 |
DOI: | 10.3390/catal12020195 |
ISSN: | 2073-4344 |
Appears in Collections: | Artykuły (WNŚiT) |
File | Description | Size | Format | |
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Jaworska_Lodowski_Theoretical_Studies_of_Acetyl-CoA.pdf | 38,13 MB | Adobe PDF | View/Open |
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