INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
Autor/es:
H. XIONG; A. CRESPO; M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Editorial:
Springer
Referencias:
Año: 2006 vol. 116 p. 338 - 338
ISSN:
1432-881X
Resumen:
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