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.