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Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory.

An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular systems. The approach, grid cell theory (GCT), relies on a discretization of the cell theory methodology on a three-dimensional grid to spatially resolve the density, enthalpy, and entropy of water molecules in the vicinity of solute(s) of interest. Entropies of hydration are found to converge more efficiently than enthalpies of hydration. GCT predictions of free energies of hydration on a data set of small molecules are strongly correlated with thermodynamic integration predictions. Agreement with the experiment is comparable for both approaches. A key advantage of GCT is its ability to provide from a single simulation insightful graphical analyses of spatially resolved components of the enthalpies and entropies of hydration.