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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Autores principales: Crespo, Alejandro, Martí, Marcelo Adrián, Estrin, Dario Ariel
Publicado: 2006
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v116_n1-3_p338_Xiong
http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_1432881X_v116_n1-3_p338_Xiong2023-06-08T16:14:13Z Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship Crespo, Alejandro Martí, Marcelo Adrián Estrin, Dario Ariel 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. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v116_n1-3_p338_Xiong 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.
author Crespo, Alejandro
Martí, Marcelo Adrián
Estrin, Dario Ariel
spellingShingle Crespo, Alejandro
Martí, Marcelo Adrián
Estrin, Dario Ariel
Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
author_facet Crespo, Alejandro
Martí, Marcelo Adrián
Estrin, Dario Ariel
author_sort Crespo, Alejandro
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
publishDate 2006
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v116_n1-3_p338_Xiong
http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong
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AT martimarceloadrian freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
AT estrindarioariel freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship
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