COMPARISON OF LATTICE MONTE-CARLO DYNAMICS AND BROWNIAN DYNAMICS FOLDING PATHWAYS OF ALPHA-HELICAL HAIRPINS

被引:75
作者
REY, A
SKOLNICK, J
机构
[1] Scripps Res Inst, RES INST, DEPT MOLEC BIOL, LA JOLLA, CA 92037 USA
[2] UNIV COMPLUTENSE MADRID, FAC CIENCIAS QUIM, DEPT QUIM FIS, E-28040 MADRID, SPAIN
基金
美国国家卫生研究院;
关键词
D O I
10.1016/0301-0104(91)87067-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the context of dynamic Monte Carlo and Brownian dynamics, trajectories of the folding pathways of alpha-helical hairpin proteins have been computed by two very different models and simulation schemes. The dynamic process is monitored by following the number of native contacts and, in the case of Brownian dynamics, also the torsional angles found along the computed trajectories. An examination of the resulting pathways suggests that the on-site mechanism of assembly previously found in Monte Carlo diamond lattice simulations holds in general for the initial stages of protein folding, and validates their independence with respect to the lattice geometry and the local movements employed in Monte Carlo calculations. Thus, the essential physical character of the computationally very efficient dynamic Monte Carlo simulations is confirmed.
引用
收藏
页码:199 / 219
页数:21
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