Heterogeneous diffusion of water at protein surfaces: application to BPTI

E. W. Knapp, I. Muegge
1993 The Journal of Physical Chemistry  
The influence of the protein surface on the dynamics of water is investigated by a computer simulation of the dynamics of bovine pancreatic trypsin inhibitor (BPTI) in water for 500 ps. The diffusion constant for water moving away from the protein surface has been determined by comparing computer simulation data with those of an analytical model. For 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 factor of 15 faster than in bulk water.
doi:10.1021/j100145a036 fatcat:pxdg6ccwx5fyjja5pt4lo4lpoa