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  Per|Mut: Spatially resolved hydration entropies from atomistic simulations

Heinz, L. P., & Grubmüller, H. (2021). Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation, In Press. doi:10.1021/acs.jctc.0c00961.

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 Creators:
Heinz, L. P., Author
Grubmüller, H.1, Author              
Affiliations:
1Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

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 Abstract: The hydrophobic effect is essential for many biophysical phenomena and processes. It is governed by a fine-tuned balance between enthalpy and entropy contributions from the hydration shell. Whereas enthalpies can in principle be calculated from an atomistic simulation trajectory, calculating solvation entropies by sampling the extremely large configuration space is challenging and often impossible. Furthermore, to qualitatively understand how the balance is affected by individual side chains, chemical groups, or the protein topology, a local description of the hydration entropy is required. In this study, we present and assess the new method “Per|Mut”, which uses a permutation reduction to alleviate the sampling problem by a factor of N! and employs a mutual information expansion to the third order to obtain spatially resolved hydration entropies. We tested the method on an argon system, a series of solvated n-alkanes, and solvated octanol.

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Language(s): eng - English
 Dates: 2021-03-12
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c00961
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Title: Journal of Chemical Theory and Computation
Source Genre: Journal
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Pages: - Volume / Issue: - Sequence Number: In Press Start / End Page: - Identifier: -