Optimal estimates of free energies from multi-state nonequilibrium work data

Paul Maragakis; Martin Spichty; Martin Karplus

doi:10.1103/physrevlett.96.100602

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Optimal estimates of free energies from multi-state nonequilibrium work data

Paul Maragakis·Martin Spichty·Martin Karplus

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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.

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Paul Maragakis, Martin Spichty, Martin Karplus. 2006-03-10. Optimal estimates of free energies from multi-state nonequilibrium work data. https://doi.org/10.1103/physrevlett.96.100602

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