Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship

We present an introduction to the Jarzynski relationship that makes a strong connection, for a thermodynamic transformation, between the distribution of non-equilibrium work values and the corresponding equilibrium free energy differences. The relationship is discussed in the context of sampling iss...

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Detalles Bibliográficos
Autores principales: Xiong, H., Crespo, A., Marti, M., Estrin, D., Roitberg, A.E.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_1432881X_v116_n1-3_p338_Xiong2023-10-03T16:14:03Z Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship Xiong, H. Crespo, A. Marti, M. Estrin, D. Roitberg, A.E. We present an introduction to the Jarzynski relationship that makes a strong connection, for a thermodynamic transformation, between the distribution of non-equilibrium work values and the corresponding equilibrium free energy differences. The relationship is discussed in the context of sampling issues, high level parallel computing and convergence criteria. We discuss three different applications by our group: mechanical unfolding of peptides, mixed quantum/classical free energy calculations in enzymes, and ligand escape pathways. Fil:Crespo, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Marti, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Estrin, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We present an introduction to the Jarzynski relationship that makes a strong connection, for a thermodynamic transformation, between the distribution of non-equilibrium work values and the corresponding equilibrium free energy differences. The relationship is discussed in the context of sampling issues, high level parallel computing and convergence criteria. We discuss three different applications by our group: mechanical unfolding of peptides, mixed quantum/classical free energy calculations in enzymes, and ligand escape pathways.
format JOUR
author Xiong, H.
Crespo, A.
Marti, M.
Estrin, D.
Roitberg, A.E.
spellingShingle Xiong, H.
Crespo, A.
Marti, M.
Estrin, D.
Roitberg, A.E.
Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
author_facet Xiong, H.
Crespo, A.
Marti, M.
Estrin, D.
Roitberg, A.E.
author_sort Xiong, H.
title Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
title_short Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
title_full Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
title_fullStr Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
title_full_unstemmed Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
title_sort free energy calculations with non-equilibrium methods: applications of the jarzynski relationship
url http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong
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AT crespoa freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
AT martim freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
AT estrind freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
AT roitbergae freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
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