NEW APPROACH FOR REPRESENTATION OF MOLECULAR-SURFACE

A new algorithm is proposed for approximation to the molecular surface . It starts with a triangular mesh built on an ellipsoid embracing the whole molecular surface. The triangular mesh is obtained from an icos ahedron subdivision sphere with highly uniform vertex distribution, an d the embracing surface is deflated stepwise to the best adherence of its triangles onto the surface of the molecule. The deflating directio n of each vertex of a triangle is defined by the vector normal at this point to the previous deflated embracing surface. Our results show th at the speed of the triangulation embracing ellipsoid method and the q uality of the surface obtained by the method are faster and better tha n the method that starts with a quadrilateral mesh built from meridian and parallel representations on an embracing sphere, to get the molec ular surface. Furthermore, the surface obtained by the method can be u sed directly to approximate the molecular surface by spherical harmoni c expansions. (C) 1998 John Wiley & Sons, Inc.