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Keywords:

  • minimum free-energy path;
  • string method;
  • generalized ensemble simulation;
  • conformational sampling

Abstract

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. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009