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Part 1: Document Description
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Citation |
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Title: |
Bond dissociation energies of X−H bonds in proteins [data] |
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Identification Number: |
doi:10.11588/data/AA3UAQ |
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Distributor: |
heiDATA |
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Date of Distribution: |
2022-11-08 |
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Version: |
2 |
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Bibliographic Citation: |
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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Citation |
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Title: |
Bond dissociation energies of X−H bonds in proteins [data] |
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Identification Number: |
doi:10.11588/data/AA3UAQ |
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Authoring Entity: |
Riedmiller, Kai (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany) |
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Treyde, Wojtek (Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Max Planck School Matter-to-Life (MtL), Heidelberg, Germany) |
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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) |
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Software used in Production: |
Gaussian |
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Grant Number: |
101002812 |
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Grant Number: |
101002812 |
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Grant Number: |
101002812 |
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Distributor: |
heiDATA |
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Access Authority: |
Gräter, Frauke |
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Access Authority: |
Riedmiller, Kai |
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Holdings Information: |
https://doi.org/10.11588/data/AA3UAQ |
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Study Scope |
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Keywords: |
Chemistry, Bond dissociation energies |
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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. |
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Date of Collection: |
2021-10-01-2022-03-31 |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Treyde, W., Riedmiller, K., & Gräter, F. (2022). Bond dissociation energies of X–H bonds in proteins. RSC advances, 12(53), 34557-34564. |
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Identification Number: |
10.1039/D2RA04002F |
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Bibliographic Citation: |
Treyde, W., Riedmiller, K., & Gräter, F. (2022). Bond dissociation energies of X–H bonds in proteins. RSC advances, 12(53), 34557-34564. |
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Label: |
data.zip |
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Notes: |
application/zip |