Optimal Transport for Free Energy Estimation

J Phys Chem Lett. 2023 Feb 16;14(6):1618-1625. doi: 10.1021/acs.jpclett.2c03523. Epub 2023 Feb 7.

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.