RECONSTRUCTING THE PROTEIN-WATER INTERFACE

Using molecular dynamics simulations of fully hydrated proteins and an alysis of crystal structures contained in the Protein Data Bank, we de velop a transferable set of perpendicular radial distribution function s for water molecules around globular proteins. These universal functi ons may be used to reconstruct the unique three-dimensional solvent de nsity distribution around every individual protein with a modest error . We discuss potential applications of this solvent treatment in prote in x-ray crystallographic refinements and in theoretical modeling. We also present a fast, grid-based algorithm for construction of the perp endicular solvent density distributions. (C) 1998 John Wiley & Sons, I nc.