A Simple Surface Representation Scheme for Rigid Body Docking
Abstract
Reconstructing a topologically consistent and geometrically accurate model of surface from observed data is an important problem in geometric reverse engineering. Molecular docking is a new area which has an application of geometric reverse engineering in surface representation of protein molecules. In rigid body docking, molecules are considered as rigid bodies. In this paper, a new approach which is simple and ecien t is proposed for modeling the surface patches of protein molecules. The approach aims at representing the huge data of molecular surface patches with a few control points. In the process, an inverse problem in B-spline surface tting is solved using Cholesky decomposition or singular value decomposition of an input data matrix. The input to the scheme is molecular surface point data arranged on topologically rectangular grid. The results of testing the scheme on dieren t types of surface point data sets prove its eectiv eness.
Authors: Vipin Kumar Tripathi, Bhaskar Dasgupta, Kalyanmoy Deb, Hari Kumar Voruganti
Published in: 2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings (2006)