Tripathi V.K., Dasgupta B., Deb K., Voruganti H.K.
Indian Institute of Technology, IN
Keywords: B-spline, docking, drug, modeling
In this paper, a new approach is proposed for modeling the surface patches of protein molecules for rigid body docking. The scheme presented in this paper for surface representation is simple and efficient. The proposed approach aims at representing the huge data of molecular surface with a few control points. In the process, an inverse problem in B-spline surface fitting is solved using Cholesky decomposition or singular value decomposition of an input data matrix. The input to the scheme is surface point data arranged on topologically rectangular grid.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2006 NSTI Nanotechnology Conference and Trade Show, Volume 2
Published: May 7, 2006
Pages: 313 - 316
Industry sector: Medical & Biotech
Topics: Biomaterials, Informatics, Modeling & Simulation
ISBN: 0-9767985-7-3