Yu Zeyun
Department of Computer Science, University of Wisconsin-Milwaukee, Milwaukee, WI 53211, USA.
Annu Int Conf IEEE Eng Med Biol Soc. 2009;2009:5909-12. doi: 10.1109/IEMBS.2009.5334843.
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.
在本文中,我们提出了一种快速且可靠的分子表面生成方法。虽然该方法很容易应用于范德华表面生成,但我们将重点关注分子的溶剂可及表面(SAS)和溶剂排除表面(SES)。一种基于列表的方法被用于表示和生成具有任意半径的多个球体的并集,利用此方法我们能够以非常高效的方式生成分子的SAS和SES。生成的表面由四边形网格表示,如果需要,可以很容易地将其转换为三角形网格。将提供一些结果来证明我们网格生成算法的速度和质量。