Bond dissociation energies of X-H bonds in proteins

• Verfasst von: Treyde, Wojtek [VerfasserIn]
• Verfasst von: Riedmiller, Kai [VerfasserIn]
• Verfasst von: Gräter, Frauke [VerfasserIn]
• Titel: Bond dissociation energies of X-H bonds in proteins
• Verf.angabe: Wojtek Treyde, Kai Riedmiller and Frauke Gräter
• E-Jahr: 2022
• Jahr: 01 Dec 2022
• Umfang: 8 S.
• Fussnoten: Gesehen am 31.01.2023
• Titel Quelle: Enthalten in: Royal Society of ChemistryRSC Advances
• Ort Quelle: London : RSC Publishing, 2011
• Jahr Quelle: 2022
• Band/Heft Quelle: 12(2022), 53, Seite 34557-34564
• ISSN Quelle: 2046-2069
• DOI: doi:10.1039/D2RA04002F
• Datenträger: Online-Ressource
• Sprache: eng
• Bibliogr. Hinweis: Forschungsdaten: Riedmiller, Kai, 1994 - : Bond dissociation energies of X-H bonds in proteins [data]
• K10plus-PPN: 1832733653

Abstract

Knowledge of reliable X-H bond dissociation energies (X = C, N, O, S) for amino acids in proteins is key for studying the radical chemistry of proteins. X-H bond dissociation energies of model dipeptides were computed using the isodesmic reaction method at the BMK/6-31+G(2df,p) and G4(MP2)-6X levels of theory. The density functional theory values agree well with the composite-level calculations. By this high level of theory, combined with a careful choice of reference compounds and peptide model systems, our work provides a highly valuable data set of bond dissociation energies with unprecedented accuracy and comprehensiveness. It will likely prove useful to predict protein biochemistry involving radicals, e.g., by machine learning.