Bond dissociation energies of X−H bonds in proteins [data]

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Riedmiller, Kai; Treyde, Wojtek; Gräter, Frauke, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V2

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Description	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.
Subject	Chemistry
Keyword	Bond dissociation energies
Related Publication	Treyde, W., Riedmiller, K., & Gräter, F. (2022). Bond dissociation energies of X–H bonds in proteins. RSC advances, 12(53), 34557-34564. doi: 10.1039/D2RA04002F
License/Data Use Agreement	CC BY 4.0

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Persistent Identifier	doi:10.11588/data/AA3UAQ
Publication Date	2022-11-08
Title	Bond dissociation energies of X−H bonds in proteins [data]
Author	Riedmiller, Kai (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany) - ORCID: 0000-0003-1738-754X Treyde, Wojtek (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Max Planck School Matter-to-Life (MtL), Heidelberg, Germany) - ORCID: 0000-0003-1735-0640 Gräter, Frauke (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Max Planck School Matter-to-Life (MtL), Heidelberg, Germany; Interdisciplinary Center for Scientific Computing, Heidelberg University, Heidelberg, Germany) - ORCID: 0000-0003-2891-3381
Point of Contact	Use email button above to contact. Gräter, Frauke (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Max Planck School Matter-to-Life (MtL), Heidelberg, Germany; Interdisciplinary Center for Scientific Computing, Heidelberg University, Heidelberg, Germany) Riedmiller, Kai (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany)
Description	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.
Subject	Chemistry
Keyword	Bond dissociation energies
Related Publication	Treyde, W., Riedmiller, K., & Gräter, F. (2022). Bond dissociation energies of X–H bonds in proteins. RSC advances, 12(53), 34557-34564. doi: 10.1039/D2RA04002F https://doi.org/10.1039/D2RA04002F
Language	English
Funding Information	European Research Council (ERC): 101002812 Klaus Tschira Foundation Max Planck School Matter to Life
Date of Collection	Start Date: 2021-10-01 ; End Date: 2022-03-31
Software	Gaussian, Version: 09d1

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