Professor Pengyu Ren was recently interviewed for an article in Drug Discovery & Development magazine.
Pengyu Ren
Professor Pengyu Ren was recently interviewed for an article in Drug Discovery & Development magazine. In the article, which focuses on the use of molecular modeling to develop new drugs, Dr. Ren offers thoughts on some of the challenges:
The key areas that always need improvement are: computer power, algorithmic efficiency, and the physical models that describe interatomic interactions.
In many ways, these features compete. For example, as the models get more accurate, they demand even more computational power and more-efficient algorithms. For docking simulations, for example, Ren points out the need for approximations in several characteristics, including “how to handle water, the vibration of the molecule, the flex of the protein.”
Ren is working with colleagues at the Texas Institute of Drug & Diagnostic Development to improve the physical models for the accurate evaluation of protein-ligand interactions. For example, he’s testing an electrostatic model where the results reveal that “polarization plays an important—but somewhat unexpected—role, because it makes the attraction weaker in docking.”
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