Solvent-protein interactions atomic displacements

The dynamics of the solvent in the region near a protein can be characterized by a number of properties (e.g., solvent velocity correlation functions, mean-square displacement correlation functions, dipole orientation correlation functions, etc.). These properties provide information on a range of phenomena from local solute-solvent interactions (velocity correlation functions) to solvent mobility (mean-square displacement correlation functions) and dielectric behavior (dipole correlation functions). Here we focus on the diffusion constant, which provides a convenient measure of mobility for water molecules near protein atoms. The diffusion constant for solvent molecules may be computed directly from the slope of the mean-square displacement correlation function,... 

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