|
Home |
| Browse | |
|
|
Communities & Collections |
|
|
Issue Date |
|
|
Author |
|
|
Title |
|
|
Subject |
| Sign on to: | |
|
|
Receive email updates |
|
|
My APO authorized users |
|
|
Edit Profile |
|
|
|
|
|
About DSpace |
ANSTO Publications Online >
Journal Publications >
Journal Articles >
Please use this identifier to cite or link to this item:
http://apo.ansto.gov.au/dspace/handle/10238/1317
|
| Title: | Collagen and component polypeptides: low frequency and amide vibrations. |
| Authors: | Fontaine-Vive, F Merzel, F Johnson, MR Kearley, GJ |
| Keywords: | Collagen Amides Polypeptides Density Functional Method Vibrational States Glycine |
| Issue Date: | 27-Jan-2009 |
| Publisher: | Elsevier |
| Citation: | Fontaine-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. |
| Abstract: | Collagen 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. |
| URI: | http://dx.doi.org/10.1016/j.chemphys.2008.12.005 http://apo.ansto.gov.au/dspace/handle/10238/1317 |
| ISSN: | 0301-0104 |
| Appears in Collections: | Journal Articles |
Files in This Item: There are no files associated with this item. |
Items in APO are protected by copyright, with all rights reserved, unless otherwise indicated.
|
DSpace Software Copyright © 2002-2010 Duraspace - Feedback |