Thermally induced phase transition in helical comblike poly(beta-peptide)s: an atomistic simulation.
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.
Zanuy
David
D
Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain.
Alemán
Carlos
C
Laso
Manuel
M
Muñoz-Guerra
Sebastián
S
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
D010455:Peptides