Making binding free energy calculations practical for drug discovery, and improving their accuracy

Friday, February 21, 2020 - 3:10pm
Event Type: 

David MobleyDavid Mobley

University of California - Irvine


I will discuss work in the lab using molecular simulations to compute and predict properties relevant to pharmaceutical drug design, such as solvation, solubility, and binding of small molecules to proteins. An overarching goal in the lab is to provide accurate, predictive techniques which can routinely be used to guide pharmaceutical design efforts and accelerate discovery. I highlight applications of these techniques and lessons learned, such as how protein conformational changes impact binding predictions. A substantial portion of our recent efforts focuses on building better energy models, or "force fields", to improve the accuracy and predictive power of these calculations so I will also give a brief update on the status of those efforts.