Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment
V.F. Sokolov, Gennady N. Chuev · 2022
The main goal of our investigations is to apply fundamental measure theory to a variety of problems in chemistry and biology. For this purpose, we have developed FMT codes to treat both atomic fluid models with hydrocarbon solutes. We have developed as well as three-dimensional real space and Fourier space algorithms. The former rely on a matrix-based Newton&s;s method while the latter couple fast Fourier transforms with a matrix-free Newton&s;s method. In the paper, we describe our algorithm development work as well as briefly discuss a few applications including hydrophobic hydration of linear, branched and cyclic hydrocarbons.