The Project

This summer I am working on a project with Lydia Kavraki, Mark Moll and David Schwarz on a project to dock a flexible ligand into a flexible protein. To model the flexiblity of the protein we will use princible component analysis and major modes of motion as developed by Miguel Teodoro and Dr. Kavraki. We will couple this with randomized search techniques to find the docked conformation. The overall goal is to have a well working piece of software that demostrates our ideas by the end of the summer. The first goal for myself is to finish up programming the energy function, and to optimize it. More goals to be added here as the summer continues.