HETEROGENEOUS DIFFUSION OF WATER AT PROTEIN SURFACES - APPLICATION TOBPTI

The influence of the protein surface on the dynamics of water is inves tigated by a computer simulation of the dynamics of bovine pancreatic trypsin inhibitor (BPTI) in water for 500 ps. The diffusion constant f or water moving away from the protein surface has been determined by c omparing computer simulation data with those of an analytical model. F or 75% of the surface waters, the diffusion off the protein surface is a factor of 4 slower, but for the other 25%, the diffusion is a facto r of 15 faster than in bulk water.