The transfer of small molecules to and from water is important for a variety of chemical processes, from drug binding to water purification.  Here, we discuss features of how water hydrates small molecules and the concept of additivity in solvation free energy calculations.  We show that collective interactions and the proximity of functional groups play significant roles in solvation, and such details can be well modeled in explicit water simulations.  We also discuss methods for incorporating the microscopic physics of explicit water solvation in more computationally efficient implicit schemes.

Additivity in the hydration of small molecules

243rd National Meeting (2012)

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