CCV Publication Abstract
Dynamic Maintenance and Visualization of Molecular Surfaces
C. Bajaj, V. Pascucci, R. Holt, A. Netravali
Fourth issue in the special series of Discrete Applied Mathematics on Computational Molecular Biology, 2001
Molecular surface computations are basic molecular modeling operations that are necessary in order to perform synthetic drug design. Computing and updating exact boundary representations of such molecular surfaces are critical steps that introduce for molecules the same geometric data structure used in the solid modeling community. In this paper we introduce efficient techniques for computing NURBS (non-uniform rational B-splines) boundary representations of molecular surfaces, providing also the option of trading accuracy of the representations for the efficiency of the computations, especially in a dynamic setting. In particular we discuss two main classes of updates: one that keeps the topology of the molecular configuration fixed, and the more complicated case where the topology may be updated continuously. (pdf)
Molecular surface in which the radii of the atoms grow linearly at times (a) t =1, (b) t =50, (c) t =100, (d) t =150, (e) t =200, and (f) t =250. The individual atoms are colored blue and cyan. Patches between two and three atoms are colored yellow and green, respectively. The topology of the union of patches changes over time.
