Thermally induced phase transition in helical comblike poly(beta-peptide)s : an atomistic simulation
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 770-778, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 6 vom: 30. Apr., Seite 770-8 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Peptides |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 770-778, 2003 Atomistic Monte Carlo (MC) simulations have been used to study a thermally induced phase transition in poly(alpha-octadecyl-beta,L-aspartate). Simulations were performed by using the parallelized version of Configurational Bias MC algorithm adapted to study comblike polymers. A total of 1.15. 10(6) steps were carried out for a molecular system constituted by 6240 atoms/pseudoatoms. Results were consistent with available experimental observations. The limitations of atomistic simulations to study large length-scale phenomena are discussed |
|---|---|
| Beschreibung: | Date Completed 28.10.2003 Date Revised 15.11.2006 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |