Thermally induced phase transition in helical comblike poly(β-peptide)s: An atomistic simulation
✍ Scribed by David Zanuy; Carlos Alemán; Manuel Laso; Sebastián Muñoz-Guerra
- Book ID
- 102876714
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 552 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
Atomistic Monte Carlo (MC) simulations have been used to study a thermally induced phase transition in poly(α‐octadecyl‐β,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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 770–778, 2003