Stabilization of the adenosyl radical in coenzyme B12 – a theoretical study
作者： Nicole Dölker , Feliu Maseras , Per E.M. Siegbahn
DOI: 10.1016/J.CPLETT.2004.01.048
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摘要: Abstract Density functional theory B3LYP calculations have been carried out on a large model for coenzyme B12. The dissociation curve the homolytic cleavage of Co–C bond has studied free cofactor, in gas phase and including effect dielectric continuum with constant 4.00, as well presence some key residues present methylmalonyl-CoA mutase, an enzyme that depends We describe hitherto unknown cofactor which facilitates homolysis reaction: electrostatic interactions stabilize radicals formed this step. H-bonding to protein leads further stabilization.
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