A Simple Methodology for Remarkably Fast and Accurate Computation of the Hydration Free Energy, Entropy, and Energy for Multiple Types of Solutes Including Proteins.
The hydration free energy (HFE) of a solute in a prescribed structure is the pivotal quantity for elucidating self-assembly processes in aqueous environments. However, the accuracy/speed trade-off in its computation poses a major problem especially when the solute is quite large. To solve this problem, we develop a met...