Dynamic maintenance and visualization of molecular surfaces

Molecular surface computations are often necessary in order to perform synthetic drug design. A critical step in this process is the computation and update of an exact boundary representation for the molecular surface (e.g. the Lee-Richards surface). In this paper we introduce e cient techniques for computing a molecular surface boundary representation as a set of NURBS (non-uniform rational B-splines) patches. This representation introduces for molecules the same geometric data structure used in the solid modeling community and enables immediate access to a wide range of modeling operations and techniques. Furthermore, this allows the use of any general solid modeling or visualization system as a molecular modeling interface. However, using such a representation in a molecular modeling environment raises several e ciency and update constraints, especially in a dynamic setting. For example, changes in the probe radius result in both geometric and topological changes to the set of patc...

• Type: Conference
• Year: 1998
• Where: CCCG
• Authors: Chandrajit L. Bajaj, Valerio Pascucci, Robert J. Holt, Arun N. Netravali
• Keywords: CCCG 1998, CCCG 2007, Molecular Modeling, Molecular Surface, Solid Modeling