A list-based method for fast generation of molecular surfaces.
In this paper we present a fast and reliable method for generation of molecular surfaces. While the method is readily applicable to van der Waals surface generation, we shall be focusing on solvent-accessible surfaces (SAS) and solvent-excluded surfaces (SES) of a molecule. A list-based method is utilized to represent and generate the union of multiple spheres with arbitrary radii, with which we are able to produce the SAS and SES of a molecule in a very efficient way. The surface generated is represented by a quadrilateral mesh, which can be easily converted into a triangular mesh if needed. Some results will be provided to demonstrate the speed and quality of our mesh generation algorithms.
Yu
Zeyun
Z
Department of Computer Science, University of Wisconsin-Milwaukee, Milwaukee, WI 53211, USA. yuz@uwm.edu
D000465:Algorithms; D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation
D001704:Biopolymers