title: Thermally induced phase transition in helical comblike poly(beta-peptide)s: an atomistic simulation.
abstract: 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.
authors.affiliation: Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Zanuy
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
authors.forename: Manuel
authors.initials: M
authors.lastname: Laso
authors.forename: Sebastián
authors.initials: S
authors.lastname: Muñoz-Guerra
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D009010:Monte Carlo Method; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D013237:Stereoisomerism; D013816:Thermodynamics
chemical_list: D010455:Peptides