An Accurate Free Energy Method for Solvation of Organic Compounds and Binding to Proteins
O. Tayfuroglu, M. Yildiz, L. W. Pearson, A. Kocak
This paper introduces a new free energy method using molecular dynamics simulations and neural network potentials to accurately calculate solvation and binding free energies with reduced computational cost.
bioRxiv · May 26, 2020 · PreprintBiophysics