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Abstract:

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.

Registro:

Documento: Artículo
Título:Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
Autor:Xiong, H.; Crespo, A.; Marti, M.; Estrin, D.; Roitberg, A.E.
Filiación:Quantum Theory Project, Department of Physics, University of Florida, P.O. Box 118435, Gainesville, FL 32611-8435, United States
Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Ciudad Universitaria - Pab II, C1428EHA, Buenos Aires, Argentina
Año:2006
Volumen:116
Número:1-3
Página de inicio:338
Página de fin:346
DOI: http://dx.doi.org/10.1007/s00214-005-0072-2
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v116_n1-3_p338_Xiong

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Citas:

---------- APA ----------
Xiong, H., Crespo, A., Marti, M., Estrin, D. & Roitberg, A.E. (2006) . Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship. Theoretical Chemistry Accounts, 116(1-3), 338-346.
http://dx.doi.org/10.1007/s00214-005-0072-2
---------- CHICAGO ----------
Xiong, H., Crespo, A., Marti, M., Estrin, D., Roitberg, A.E. "Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship" . Theoretical Chemistry Accounts 116, no. 1-3 (2006) : 338-346.
http://dx.doi.org/10.1007/s00214-005-0072-2
---------- MLA ----------
Xiong, H., Crespo, A., Marti, M., Estrin, D., Roitberg, A.E. "Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship" . Theoretical Chemistry Accounts, vol. 116, no. 1-3, 2006, pp. 338-346.
http://dx.doi.org/10.1007/s00214-005-0072-2
---------- VANCOUVER ----------
Xiong, H., Crespo, A., Marti, M., Estrin, D., Roitberg, A.E. Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship. Theor. Chem. Acc. 2006;116(1-3):338-346.
http://dx.doi.org/10.1007/s00214-005-0072-2