INVESTIGADORES
ESTRIN Dario Ariel
artículos
Título:
Free energy calculationswith non-equilibrium methods: applications
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. 106 p. 338 - 346
ISSN:
1432-881X
Resumen:
Abstract We present an introduction to the Jarzynski relationshipthatmakes a strong connection, for a thermodynamictransformation, between the distribution of non-equilibriumwork values and the corresponding equilibrium free energydifferences. The relationship is discussed in the context ofsampling issues, high level parallel computing and convergencecriteria. We discuss three different applications byour group: mechanical unfolding of peptides, mixed quantum/classical free energy calculations in enzymes, and ligandescape pathways.
