Searching for geometric molecular shape complementarity using bidimensional surface profiles.
The study presented herein is a bidimensional approach to the complementarity of two molecular surfaces. From two chosen sections we have established a methodology of generating the optimal matching of two shapes. Our approach consists in describing two molecular surface sections by a shape vector (the angular profile), in finding their matching patterns by comparison of the two profiles, and in optimizing the relative locations of the two sections in two-dimensional space, using rotations and translations defined by geometric characteristics. The set of optimal configurations are successively displayed on a screen. Satisfying results have been obtained for the matching of the complex kallikreine A-trypsin pancreatic bovin 2. This efficient method could be used as a preprocessing for a tridimensional shape complementarity approach between two molecular surfaces.
Badel
A
A
Unité de Recherches Biomathématiques et Biostatistiques, Université Paris 7, France.
Mornon
J P
JP
Hazout
S
S
D000818:Animals; D003196:Computer Graphics; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D011480:Protease Inhibitors / Q000737:chemistry; D012984:Software; D013499:Surface Properties
D011480:Protease Inhibitors