Optimal Estimates of Free Energies from Multistate Nonequilibrium Work Data

Paul Maragakis, Martin Spichty, and Martin Karplus
Phys. Rev. Lett. 96, 100602 – Published 15 March 2006; Erratum Phys. Rev. Lett. 98, 259901 (2007)

Abstract

We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation theorem. The maximum likelihood formulation properly reweights all pathways contributing to a free energy difference and is directly applicable to simulations and experiments. We demonstrate dramatic gains in efficiency by combining the analysis with parallel tempering simulations for alchemical mutations of model amino acids.

  • Figure
  • Figure
  • Received 13 December 2005

DOI:https://doi.org/10.1103/PhysRevLett.96.100602

©2006 American Physical Society

Erratum

Erratum: Optimal Estimates of Free Energies from Multistate Nonequilibrium Work Data [Phys. Rev. Lett. 96, 100602 (2006)]

Paul Maragakis, Martin Spichty, and Martin Karplus
Phys. Rev. Lett. 98, 259901 (2007)

Authors & Affiliations

Paul Maragakis, Martin Spichty, and Martin Karplus

  • Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA, and Laboratoire de Chimie Biophysique, Institut de Science et d’Ingénierie Supramoléculaires, Université Louis Pasteur, BP 70028, 8 allée Gaspard Monge, F-67083 Strasbourg Cedex, France

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 96, Iss. 10 — 17 March 2006

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×