NURBS based B-rep models for macromolecules and their properties

Abstract

this paper we focus on the first case where it is required to represent the primary structure of a macromolecule. One representation of the primary structure is the space filling model, where each atom is described by a sphere with its van der Waals radius. The topological and combinatorial structure of this model has recently been explored by Edelsbrunner [9, 10, 11]. In particular from such formalizationany information regarding the topological structure and the corresponding geometry of the molecule can be easily extracted