Collagen and component polypeptides: low frequency and amide vibrations.

Simple item page
dc.contributor.authorFontaine-Vive, Fen_AU
dc.contributor.authorMerzel, Fen_AU
dc.contributor.authorJohnson, MRen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2009-06-09T06:33:01Zen_AU
dc.date.accessioned2010-04-30T05:03:49Zen_AU
dc.date.available2009-06-09T06:33:01Zen_AU
dc.date.available2010-04-30T05:03:49Zen_AU
dc.date.issued2009-01-27en_AU
dc.date.statistics2009-01-27en_AU
dc.description.abstractCollagen is a fibrous protein, which exists widely in the human body. The biomechanical properties of collagen depend on its triple helix structure and the corresponding low frequency vibrations. We use first-principles, density functional theory methods and analytical force fields to investigate the molecular vibrations of a model collagen compound, the results being validated by comparison with published, inelastic neutron scattering data. The results from these atomistic simulations are used at higher frequency to Study the Amide I and V vibrations and therefore the vibrational signature of secondary and tertiary structure formation. In addition to collagen, its component homopolymers, poly-glycine and poly-proline are also studied. The Amide V vibration of glycine is strongly modified in going from the single helix of poly-glycine II to the triple helix of collagen. The collagen models are hydrated and this work allows LIS to discuss the relative merits of density functional theory and force field methods when tackling complex, partially crystalline systems. © 2008, Elsevier Ltd.en_AU
dc.identifier.citationFontaine-Vive, F., Merzel, F., Johnson, M. R., & Kearley, G. J. (2009). Collagen and component polypeptides: low frequency and amide vibrations. Chemical Physics, 355(2-3), 141-148. doi:10.1016/j.chemphys.2008.12.005en_AU
dc.identifier.govdoc1249en_AU
dc.identifier.issn0301-0104en_AU
dc.identifier.issue2-3en_AU
dc.identifier.journaltitleChemical Physicsen_AU
dc.identifier.pagination141-148en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.chemphys.2008.12.005en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1317en_AU
dc.identifier.volume355en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectCollagenen_AU
dc.subjectAmidesen_AU
dc.subjectPolypeptidesen_AU
dc.subjectDensity functional methoden_AU
dc.subjectVibrational statesen_AU
dc.subjectGlycineen_AU
dc.titleCollagen and component polypeptides: low frequency and amide vibrations.en_AU
dc.typeJournal Articleen_AU
Files
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.8 KB
Format:
Plain Text
Description:
Download
Collections
Journal Articles