On-The-Path Random Walk Sampling For Efficient Optimization Of Minimum Free Energy Path (Vol 30, Pg 1649, 2009)

A sampling method is proposed for the efficient acquisition of minimum free-energy path (MFEP). Here, the MFEP optimization is realized based on the sampling via single on-the-path random walk simulation. The present strategy naturally ensures the on-the-path structural continuity so that the MFEP optimization can be simplified and its efficiency can be improved as well. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 1649-1653, 2009