Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory

摘要

Generalized-ensemble algorithm and diffusion theory have been combined inorder to compute the dynamical properties monitored by nuclear magneticresonance experiments from efficient and reliable evaluation of statisticalaverages. Replica-exchange Monte Carlo simulations have been performed with aC-peptide analogue of ribonuclease A, and Smoluchowski diffusion equations havebeen applied. A fairly good agreement between the calculated and measured$^1$H-NOESY NMR cross peaks has been obtained. The combination of theseadvanced and continuously improving statistical tools allows the calculation ofa wide variety of dynamical properties routinely obtained by experiments.