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α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives

Chan, Bun; Karton, Amir; Easton, Christopher J; Radom, Leo

Description

We have used computational quantum chemistry to investigate the thermochemistry of α-hydrogen abstraction from the full set of amino acids normally found in proteins, as well as their peptide forms, by •OH and •SH radicals. These reactions, with their reasonable complexity in the electronic structure (at the α-carbon), are chosen as a consistent set of models for conducting a fairly robust assessment of theoretical procedures. Our benchmarking investigation shows that, in general, the...[Show more]

CollectionsANU Research Publications
Date published: 2016-04-12
Type: Journal article
URI: http://hdl.handle.net/1885/109300
Source: Journal of chemical theory and computation
DOI: 10.1021/acs.jctc.6b00007

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