Influence of the nonlinearity and dipole strength on the amide I band of protein alpha-helices. | - CCMAR -

Journal Article

TítuloInfluence of the nonlinearity and dipole strength on the amide I band of protein alpha-helices.
Publication TypeJournal Article
AuthorsCruzeiro, L
Year of Publication2005
JournalJ Chem Phys
Volume123
Questão23
Date Published2005 Dec 15
Pagination234909
ISSN0021-9606
Palavras-chaveAbsorption, Amides, Carbon, Chemistry, Physical, Models, Statistical, Molecular Conformation, Oxygen, Peptides, Protein Conformation, Protein Structure, Secondary, Proteins, Temperature
Abstract

Vibrational energy storage and propagation are simulated in a fully atomic model of an alpha-helix by combining the AMBER force field for proteins with an extended version of the Davydov/Scott model for amide I vibrational transfer [A. Scott, Phys. Rep. 217, 1 (1992)]. Dipole-dipole interactions between transition dipole moments of amide I and its on-site energies are calculated from the corresponding three-dimensional atomic positions. The comparison of the theoretically calculated absorption line shapes with the experimentally measured ones leads to a putative value of the nonlinearity parameter of -30 pN.
DOI10.1063/1.2138705
Sapientia

http://www.ncbi.nlm.nih.gov/pubmed/16392951?dopt=Abstract
Alternate JournalJ Chem Phys
PubMed ID16392951
CCMAR Authors
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