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A Simple Surface Representation Scheme for Rigid Body Docking

V.K. Tripathi, B. Dasgupta, K. Deb and H.K. Voruganti
Indian Institute of Technology, IN

Keywords:
modeling, docking, B-spline, drug

Abstract:
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.

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