(156d) Thermodynamics and Statistical Mechanics of Drying at the Nano-Scale

Hydrophobically-induced drying transitions at the nano-scale are believed to play an important role in protein folding and transport in ion channels. In this talk I will present recent results on the thermodynamics and statistical mechanics of drying transitions in the presence of flexible hydrophobic substrates. The results suggest that substrate flexibility can play a significant role in both the thermodynamics and kinetics of this process, increasing both the driving force and the rate with respect to the corresponding rigid substrate reference case. The calculations to be discussed include analytical derivations for the underlying thermodynamics, as well as path-sampling simulations for rate calculations and free energy barrier determination. The path-sampling simulations also offer useful insights into the evolution of the evaporation mechanism as a function of substrate flexibility.