Computing conformational free energy by deactivated morphing

Sanghyun Park, Albert Y. Lau, Benòt Roux

Research output: Contribution to journalArticle

Abstract

Despite the significant advances in free-energy computations for biomolecules, there exists no general method to evaluate the free-energy difference between two conformations of a macromolecule that differ significantly from each other. A crucial ingredient of such a method is the ability to find a path between different conformations that allows an efficient computation of the free energy. In this paper, we introduce a method called "deactivated morphing," in which one conformation is morphed into another after the internal interactions are completely turned off. An important feature of this method is the (shameless) use of nonphysical paths, which makes the method robustly applicable to conformational changes of arbitrary complexity.

Original languageEnglish (US)
Article number134102
JournalJournal of Chemical Physics
Volume129
Issue number13
DOIs
StatePublished - Oct 14 2008
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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