Encyclopedia of Radicals in Chemistry, Biology and Materials 2012
DOI: 10.1002/9781119953678.rad051
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Theoretical Studies of Radical Enzymes

Abstract: The understanding of the mechanisms of radical enzymes has benefited greatly from the contribution of theoretical computations. This review highlights the success for a series of selected examples within this broad field. For the coenzyme B 12 ‐dependent enzymes, theoretical investigations have provided explanations for the activation of the Co–C bond of coenzyme B 12 , the facilitation of the otherwise difficult rearrangement step, and how the inherent stability… Show more

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Cited by 2 publications
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“…The scheme is general, for 1 H-and 2 H-substrate radical decay through Pathway 1 and Pathway 2 (i=1, 2). Relative free energy levels of equilibrium states and barriers are derived from activation parameters from the fitting of the substrate radical decay over 207-214 K. Changes in free energy equivalent to the intrinsic 1 H/ 2 H isotope effect (IE int ), and representative energy level of P • relative to S • (ΔE S•/P• ) are shown [30][31][32][33].…”
mentioning
confidence: 99%
“…The scheme is general, for 1 H-and 2 H-substrate radical decay through Pathway 1 and Pathway 2 (i=1, 2). Relative free energy levels of equilibrium states and barriers are derived from activation parameters from the fitting of the substrate radical decay over 207-214 K. Changes in free energy equivalent to the intrinsic 1 H/ 2 H isotope effect (IE int ), and representative energy level of P • relative to S • (ΔE S•/P• ) are shown [30][31][32][33].…”
mentioning
confidence: 99%
“…Nature exploits thiyl radicals of cysteine residues within ribonucleotide reductases to transform RNA to DNA via a key step involving intermolecular hydrogen-atom transfer (HAT) (Scheme ). , Although the key roles of the various residues in facilitating this transformation are now reasonably well understood and theoretical models have been developed, remarkably little is known as to how the surrounding protein architecture modulates the reactivity of the thiyl radical, particularly that involving intramolecular or intermolecular hydrogen bonding. , On the contrary, hydrogen bonding can have a profound effect on the rates and modes of reactivity of other classes of radicals in the condensed , and gas , phases.…”
Section: Introductionmentioning
confidence: 99%