Optimal Transport for Free Energy Estimation

[Image: see text] Optimal transport theory is a growing field of mathematics, which has recently found many applications. Here we take advantage of optimal transport for computational free energy estimation. We show analytically, and then via simulation, that this approach is effective in terms of o...

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Detalles Bibliográficos
Autores principales: Decherchi, S., Cavalli, A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940200/
https://www.ncbi.nlm.nih.gov/pubmed/36749941
http://dx.doi.org/10.1021/acs.jpclett.2c03523
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author Decherchi, S.
Cavalli, A.
author_facet Decherchi, S.
Cavalli, A.
author_sort Decherchi, S.
collection PubMed
description [Image: see text] Optimal transport theory is a growing field of mathematics, which has recently found many applications. Here we take advantage of optimal transport for computational free energy estimation. We show analytically, and then via simulation, that this approach is effective in terms of optimizing the barriers of an alchemical transformation.
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spelling pubmed-99402002023-02-21 Optimal Transport for Free Energy Estimation Decherchi, S. Cavalli, A. J Phys Chem Lett [Image: see text] Optimal transport theory is a growing field of mathematics, which has recently found many applications. Here we take advantage of optimal transport for computational free energy estimation. We show analytically, and then via simulation, that this approach is effective in terms of optimizing the barriers of an alchemical transformation. American Chemical Society 2023-02-07 /pmc/articles/PMC9940200/ /pubmed/36749941 http://dx.doi.org/10.1021/acs.jpclett.2c03523 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Decherchi, S.
Cavalli, A.
Optimal Transport for Free Energy Estimation
title Optimal Transport for Free Energy Estimation
title_full Optimal Transport for Free Energy Estimation
title_fullStr Optimal Transport for Free Energy Estimation
title_full_unstemmed Optimal Transport for Free Energy Estimation
title_short Optimal Transport for Free Energy Estimation
title_sort optimal transport for free energy estimation
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940200/
https://www.ncbi.nlm.nih.gov/pubmed/36749941
http://dx.doi.org/10.1021/acs.jpclett.2c03523
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