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  Determining free-energy differences through variationally derived intermediates

Reinhardt, M., & Grubmüller, H. (2020). Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation, 16(6), 3504-3512. doi:10.1021/acs.jctc.0c00106.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-DAA4-B Version Permalink: http://hdl.handle.net/21.11116/0000-0006-DAA8-7
Genre: Journal Article

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 Creators:
Reinhardt, M.1, Author              
Grubmüller, H.2, Author              
Affiliations:
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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Free keywords: Vinyl; Chemical calculations; Approximation; Hamiltonians; Computer simulations
 Abstract: Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian transformation sequences yielding free-energy estimates with minimal mean squared error with respect to the exact values. Our variational approach applies to finite sampling and holds for any finite number of intermediate states. We show that our sequences are also optimal for the Bennett acceptance ratio (BAR) method, thereby generalizing BAR to small sampling sizes and non-Gaussian error distributions.

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Language(s): eng - English
 Dates: 2020-05-112020-06-09
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c00106
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Title: Journal of Chemical Theory and Computation
Source Genre: Journal
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Pages: - Volume / Issue: 16 (6) Sequence Number: - Start / End Page: 3504 - 3512 Identifier: -