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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-7BFF-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-7C02-C
Genre: Journal Article

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Reinhardt, M.1, Author              
Grubmüller, H.2, Author              
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1Department of Theoretical and Computational Biophysics, MPI for Biophysical Chemistry, Max Planck Society, ou_578631              
2Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

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 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.

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Language(s): eng - English
 Dates: 2020-10-132020-10
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevE.102.043312
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Title: Physical Review E
Source Genre: Journal
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Pages: 8 Volume / Issue: 102 (4) Sequence Number: 043312 Start / End Page: - Identifier: -