I'll discuss changes in entropy and entropy in molecular recognition, including computational methods for looking at both solute and solvent entropy. These include a new Grid Inhomogeneous Solvation Theory (GIST) approach to extracting information about solvation energy and entropy from simulations with explicit solvent, illustrated initially for the tight-binding synthetic receptor cucurbit[7]uril. I'll also share physical insights we have gained  from computational studies of host-guest systems and proteins. 

Entropy and energy in molecular recognition: Concepts, methods, and insights

243rd National Meeting (2012)

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