Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics

Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily b...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-01, Vol.140 (4), p.046101-046101
Main Authors: Mirkin, Noemi G, Krimm, Samuel
Format: Article
Language:English
Subjects:
Acetamides - chemistry
BINDING ENERGY
Charge transfer
ELECTRON TRANSFER
Electrons
HYDROGEN
Hydrogen - chemistry
Hydrogen Bonding
Hydrogen bonds
Hydrogen storage
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
PEPTIDES
Peptides - chemistry
WATER
Water - chemistry
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Summary:Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4862900