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TitleSolving Molecular Inverse Kinematics Problems for Protein Folding and Drug Design
Author(s) Lydia E. Kavraki, Ming Zhang
TypeTechnical Report, Misc
AbstractThe solution of inverse kinematics problems involving molecular chains can benefit a number of applications such as pharmacophore identification and docking in computer-assisted drug design, the placement of side chains and loops in protein folding and the computation of protein folding pathways. In inverse kinematics, the target positions of some feature atoms of the molecule are specified. Then the values of the degrees of freedom of the molecule (torsional angles, bond angles and lengths) are computed so that the feature atoms achieve their target positions. In general the solution of inverse kinematics problems is very complex and the computation is time-consuming. This work investigates how far we can exploit techniques from algebraic geometry for inverse kinematics problems involving molecular chains. For a specific version of the molecular inverse kinematics problem, we focus not on the computation of exact solutions, but on the identification of the intervals where solutions are expected.
Keywordsmolecular conformation, inverse kinematics, solutions of polynomial equations
Translation No
Refereed No