The hydrophobic effect plays a critical role in many biological processes such as membrane formation, protein folding, protein interactions, ligand binding, and enzyme catalysis. Using a simplified model of water, the MB model, in Monte Carlo NPT simulations, we are examining the shape dependence of the hydrophobic effect. With this model, we can explore both the thermodynamic (including the heat capacity of transfer) and structural consequences of hydrophobic solvation. Specifically, we show that the MB model predicts a strong shape dependence of the hydrophobic effect, and that this arises from simple geometric restrictions on the hydrogen bonding of shell waters around a solute. This structural insight correlates with the solvent structure observed in protein crystallography and solution NMR experiments.
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