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.
Decherchi, S., Cavalli, A. (2023). Optimal Transport for Free Energy Estimation. THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14(6), 1618-1625 [10.1021/acs.jpclett.2c03523].
Optimal Transport for Free Energy Estimation
Cavalli A.Ultimo
Supervision
2023
Abstract
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.File in questo prodotto:
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decherchi-cavalli-2023-optimal-transport-for-free-energy-estimation.pdf
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