Schaeffer R Dustin, Fersht Alan, Daggett Valerie
Biomolecular Structure & Design Program, University of Washington, Seattle, WA 98195, USA.
Curr Opin Struct Biol. 2008 Feb;18(1):4-9. doi: 10.1016/j.sbi.2007.11.007. Epub 2008 Feb 1.
All-atom molecular dynamics (MD) simulations on increasingly powerful computers have been combined with experiments to characterize protein folding in detail over wider time ranges. The folding of small ultrafast folding proteins is being simulated on micros timescales, leading to improved structural predictions and folding rates. To what extent is 'closing the gap' between simulation and experiment for such systems providing insights into general mechanisms of protein folding?
在功能日益强大的计算机上进行的全原子分子动力学(MD)模拟已与实验相结合,以便在更宽的时间范围内详细表征蛋白质折叠。小型超快折叠蛋白的折叠过程正在微秒时间尺度上进行模拟,从而改进了结构预测和折叠速率。对于此类系统,在模拟与实验之间“缩小差距”在多大程度上能为蛋白质折叠的一般机制提供见解?