I will discuss the contributions of entropy and enthalpy to noncovalent binding from various perspectives. Entropy-enthalpy compensation (EEC) is a long-standing and intriguing puzzle, and I will discuss a possible physical basis for this widespread phenomenon and its implications for the interpretation of calorimetry data and for drug design. I will also present an emerging approach to incorporating configurational entropy into the ranking of protein-ligand binding free energies. Time permitting, I will discuss an error analysis of the experimental technique of isothermal titration calorimetry, in relation to the observation of EEC and the use of calorimetric data to improve the reliability of molecular simulations.

Plumbing the depths of entropy and enthalpy in molecular recognition

251st National Meeting (2016)

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