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• W2025146298 abstract "Ab initio computations (B3LYP/6-31G(D), coupled with isodesmic reactions) were used to predict bond dissociation energies (BDEs) of αC−H (DαCH) and other bonds of cysteine, both as free neutral amino acid (AH(Cys)) and as a residue in a model peptide (PH(Cys)). The latter was intended to mimic the environment in proteins. Transition structures were located for intermolecular and intramolecular H atom transfer to a thiyl radical (RS•) from a sulfhydryl group (RSH) or the αC−H bond. The predicted BDEs, at 298 K, in kJ mol-1 to an estimated accuracy of 10 kJ mol-1 for the fully optimized system are (AH(Cys)) DαCH = 322, DβCH = 390, DαCC = 264, and DSH = 373 and (PH(Cys)) DαCH = 346, DβCH = 392, DαCC = 287, and DSH = 367. In PH(Cys) with torsional angles constrained to simulate β-sheet and α-helical secondary structure, DαCH rises to 359 and 376, respectively. Cystine in the peptide environment was modeled by replacing −SH by −SSCH3, PH(CysSCH3), DαCH = 330. Enthalpies of activation for intermolecular H trans..." @default.
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• W2025146298 date "1998-08-18" @default.
• W2025146298 modified "2023-09-27" @default.
• W2025146298 title "Oxidative Damage to and by Cysteine in Proteins: An ab Initio Study of the Radical Structures, C−H, S−H, and C−C Bond Dissociation Energies, and Transition Structures for H Abstraction by Thiyl Radicals" @default.
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• W2025146298 doi "https://doi.org/10.1021/ja9807789" @default.
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