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Title: Comblike poly(a-alkyl g glutamate)s: computer simulation studies of an intermediate thermal phase.
Author: Curcó Cantarell, David
Zanuy Gomara, David
Alemán, Carlos
Muñoz-Guerra, Sebastián
Rudé i Payró, Elisabet
Keywords: Polímers
Mètode de Montecarlo
Models moleculars
Monte Carlo method
Molecular models
Issue Date: Oct-2003
Publisher: American Chemical Society
Abstract: Monte Carlo (MC) simulations have been used to study the structure of an intermediate thermal phase of poly(R-octadecyl ç,D-glutamate). This is a comblike poly(ç-peptide) able to adopt a biphasic structure that has been described as a layered arrangement of backbone helical rods immersed in a paraffinic pool of polymethylene side chains. Simulations were performed at two different temperatures (348 and 363 K), both of them above the melting point of the paraffinic phase, using the configurational bias MC algorithm. Results indicate that layers are constituted by a side-by-side packing of 17/5 helices. The organization of the interlayer paraffinic region is described in atomistic terms by examining the torsional angles and the end-to-end distances for the octadecyl side chains. Comparison with previously reported comblike poly(â-peptide)s revealed significant differences in the organization of the alkyl side chains.
Note: Versió postprint del document publicat a:
It is part of: Biomacromolecules, 2002, vol. 4, num. 1, p. 87-95
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ISSN: 1525-7797
Appears in Collections:Articles publicats en revistes (Enginyeria Química i Química Analítica)

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