Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship

H. XIONG; A. CRESPO; M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

THEORETICAL CHEMISTRY ACCOUNTS

Springer

Año: 2006 vol. 116 p. 338 - 346

1432-881X

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