We introduce Grid Inhomogeneous Solvation Theory. This methodology discretizes the integral equations of Inhomogeneous Solvation Theoy onto a three-dimensional grid and provides a high resolution and complete mapping of the solvation thermodynamics of any region. By avoiding clustering algorithms and treating all regions of space, GIST addresses a number of issues of site based implementations of IST and allows for the simple formulation of a Thermodynamic end-states analysis which can be directly compared to continuum approaches and results from Thermodynamic Integration. We present the results of initial implementations to the prediction of protein ligand-binding affinities and to the host Cucubituril-7 system. 

Characterizing and exploiting the properties of water in protein active sites for rational drug design and discovery

245th National Meeting (2013)

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