I plan to discuss mainly progress in the methodology and application of grid inhomogeneous solvation theory (GIST) to the study water displacement in protein-ligand binding, and ideas from theory and simulation regarding the interpretatation of calorimetric binding data.Computed water density in and around the active site of clotting Factor Xa.

Water displacement and conformational shifts in protein-ligand binding thermodynamics

245th National Meeting (2013)

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