Computer simulation of the hydrophobic hydration of convex surfaces of large radius

Three hemispherical objects of radius 6.5, 9.3 and 12.2 Angstrom were constructed from tessellated icosahedra where the vertices were hydrophobic 'atoms'. These objects were hydrated and molecular dynamics simulations were performed on the solvated system. Analysis of the trajectories demonstrated that water molecules around convex solutes possess different configurations and exhibit different translational and rotational dynamics from water molecules in the bulk region. No qualitative difference was observed in the alteration of these structural and dynamic properties as the hemispheres became larger.