Bezier Subdivision for Inverse Molecular Kinematics

Friday, June 1, 2007 - 2:00pm - 2:30pm
EE/CS 3-180
Ming Zhang (University of Texas)
Conformational searching is a core task in inverse molecular
kinematics. Algorithmic improvements affecting either the speed or
quality of conformational searching will have a profound impact on
applications including ligand-receptor docking, ab initio prediction
of protein structure, and protein folding. In this talk, we focus on a
specific geometry-constrained conformational searching problem, where
some feature atoms have pre-specified target positions. Using Bezier
subdivision, we present a method to locate and approximate the
solutions of the equations derived from constraints on the feature
atoms. The conformations corresponding to these solutions are all the
conformations satisfying the target constraints. Three implementations
of the subdivision method taking advantage of the sparsity of the
coefficients of the polynomial equations are presented and the results
are compared.
MSC Code: