Journal Article
| Title | Influence of the nonlinearity and dipole strength on the amide I band of protein alpha-helices. |
| Publication Type | Journal Article |
| Authors | Cruzeiro, L |
| Year of Publication | 2005 |
| Journal | J Chem Phys |
| Volume | 123 |
| Issue | 23 |
| Date Published | 2005 Dec 15 |
| Pagination | 234909 |
| ISSN | 0021-9606 |
| Keywords | Absorption, 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. |
| DOI | 10.1063/1.2138705 |
| Sapientia | |
| Alternate Journal | J Chem Phys |
| PubMed ID | 16392951 |
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