ISO-DEPTH CONTOUR MAP OF A MOLECULAR-SURFACE

The representation and display of protein surfaces are useful in many areas of molecular modeling, and surface shape study is particularly i mportant in the analysis of protein-ligand interactions. We introduce here the notion of the molecular surface convex hull, allowing the dep th of any molecular surface point to be defined. A two-dimensional (2D ) map, the iso-depth contour map, and a three-dimensional (3D) represe ntation, the iso-depth lines, allow the topography of a molecular surf ace to be displayed in terms of knobs (high depth) and holes (low dept h).