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Optimal Transport for Free Energy Estimation
1Fondazione Istituto Italiano di Tecnologia, Via Morego 30, Genoa 16163, Italy.
The Journal of Physical Chemistry Letters
|February 7, 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.
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