EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS
Abstract
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:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- US Department of Energy (US)
- OSTI Identifier:
- 776175
- Report Number(s):
- LA-UR-01-1412
Journal ID: ISSN 1439--7358; TRN: AH200121%%103
- DOE Contract Number:
- W-7405-ENG-36
- Resource Type:
- Conference
- Resource Relation:
- Journal Volume: 24; Conference: Conference title not supplied, Conference location not supplied, Conference dates not supplied; Other Information: PBD: 1 Mar 2001
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; FREE ENERGY; STATISTICAL MECHANICS; EQUILIBRIUM
Citation Formats
JARZYNSKI, C. EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS. United States: N. p., 2001.
Web. doi:10.1007/978-3-642-56080-4_12.
JARZYNSKI, C. EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS. United States. https://doi.org/10.1007/978-3-642-56080-4_12
JARZYNSKI, C. 2001.
"EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS". United States. https://doi.org/10.1007/978-3-642-56080-4_12. https://www.osti.gov/servlets/purl/776175.
@article{osti_776175,
title = {EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS},
author = {JARZYNSKI, C},
abstractNote = {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.},
doi = {10.1007/978-3-642-56080-4_12},
url = {https://www.osti.gov/biblio/776175},
journal = {},
issn = {1439--7358},
number = ,
volume = 24,
place = {United States},
year = {Thu Mar 01 00:00:00 EST 2001},
month = {Thu Mar 01 00:00:00 EST 2001}
}
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