Mossa Alessandro, Clementi Cecilia
Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2007 Apr;75(4 Pt 2):046707. doi: 10.1103/PhysRevE.75.046707. Epub 2007 Apr 26.
The recently discovered supersymmetric generalizations of the Langevin dynamics and Kramers equation can be utilized for the exploration of free-energy landscapes of systems whose large time-scale separation hampers the usefulness of standard molecular dynamics techniques. The first realistic application is here presented. The system chosen is a minimalist model for a short alanine peptide exhibiting a helix-coil transition.
最近发现的朗之万动力学和克莱默斯方程的超对称推广可用于探索那些大时间尺度分离阻碍标准分子动力学技术有效性的系统的自由能景观。本文展示了首个实际应用。所选择的系统是一个展示螺旋 - 卷曲转变的短丙氨酸肽的极简模型。
