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Title: EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS

Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are covered.
Authors:
Publication Date:
OSTI Identifier:
776175
Report Number(s):
LA-UR-01-1412
TRN: AH200121%%103
DOE Contract Number:
W-7405-ENG-36
Resource Type:
Conference
Resource Relation:
Conference: Conference title not supplied, Conference location not supplied, Conference dates not supplied; Other Information: PBD: 1 Mar 2001
Research Org:
Los Alamos National Lab., NM (US)
Sponsoring Org:
US Department of Energy (US)
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; FREE ENERGY; STATISTICAL MECHANICS; EQUILIBRIUM