Bond dissociation energies of X-H bonds in proteins
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...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
01 Dec 2022
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| In: |
RSC Advances
Year: 2022, Volume: 12, Issue: 53, Pages: 34557-34564 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/D2RA04002F |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/D2RA04002F Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra04002f 
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| Author Notes: | Wojtek Treyde, Kai Riedmiller and Frauke Gräter |
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| 520 | |a 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. | ||
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