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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Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong |
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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 |
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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 |
work_keys_str_mv |
AT xiongh freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship AT crespoa freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship AT martim freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship AT estrind freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship AT roitbergae freeenergycalculationswithnonequilibriummethodsapplicationsofthejarzynskirelationship |
_version_ |
1807322001222664192 |