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Variationally derived intermediates for correlated free-energy estimates between intermediate states

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Reinhardt,  M.
Department of Theoretical and Computational Biophysics, MPI for Biophysical Chemistry, Max Planck Society;

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Grubmüller,  H.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Citation

Reinhardt, M., & Grubmüller, H. (2020). Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E, 102(4): 043312. doi:10.1103/PhysRevE.102.043312.


Cite as: http://hdl.handle.net/21.11116/0000-0007-7BFF-1
Abstract
Free-energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of interest. For reasons of efficiency, usually the same samples are used to calculate the stepwise difference of such an intermediate to both adjacent intermediates. However, this procedure violates the assumption of uncorrelated estimates that is necessary to derive both the optimal sequence of intermediate states and the widely used Bennett acceptance ratio estimator. In this work, via a variational approach, we derive the sequence of intermediate states and the corresponding estimator with minimal mean-squared error that account for these correlations and assess its accuracy.