BYU

Abstract by Connor Morris

Personal Infomation


Presenter's Name

Connor Morris

Degree Level

Undergraduate

Abstract Infomation


Department

Physics and Astronomy

Faculty Advisor

Dennis Della Corte

Title

Dynamic Consensus Docking

Abstract

Molecular docking programs are used to test the binding affinity and binding pose of ligands binding to proteins. These programs are commonly used to assist in modern drug discovery. However, studies have shown that docking scores and docking-predicted binding poses can be inaccurate. One of the main sources of inaccuracy in docking is due to protein molecules being held rigid while a ligand samples the energy landscape of the protein, searching for the most viable binding site. This is in contrast to the modern understanding of protein-ligand binding which holds that a ligand induces a structural change in the protein it binds to. Our solution is to use molecular dynamics (MD) simulations to generate multiple conformations of the protein prior to performing docking simulations. It is expected that MD-derived protein models will include the ligand-ready conformation of the protein, allowing for improved docking results.