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Title: Computing conformational free energy by deactivated morphing.

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
942109
Report Number(s):
ANL/MCS/JA-62014
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US200825%%661
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Chem. Phys.; Journal Volume: 129; Journal Issue: Oct. 7, 2008
Country of Publication:
United States
Language:
ENGLISH
Subject:
97; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; CONFORMATIONAL CHANGES; FREE ENERGY; CALCULATION METHODS

Citation Formats

Park, S., Lau, A. Y., Roux, B., and Univ. of Chicago. Computing conformational free energy by deactivated morphing.. United States: N. p., 2008. Web. doi:10.1063/1.2982170.
Park, S., Lau, A. Y., Roux, B., & Univ. of Chicago. Computing conformational free energy by deactivated morphing.. United States. doi:10.1063/1.2982170.
Park, S., Lau, A. Y., Roux, B., and Univ. of Chicago. Tue . "Computing conformational free energy by deactivated morphing.". United States. doi:10.1063/1.2982170.
@article{osti_942109,
title = {Computing conformational free energy by deactivated morphing.},
author = {Park, S. and Lau, A. Y. and Roux, B. and Univ. of Chicago},
abstractNote = {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.},
doi = {10.1063/1.2982170},
journal = {J. Chem. Phys.},
number = Oct. 7, 2008,
volume = 129,
place = {United States},
year = {Tue Oct 07 00:00:00 EDT 2008},
month = {Tue Oct 07 00:00:00 EDT 2008}
}