There are about 20 people in the Pande Group right now and I’ll try to go through each of them to tell you a little more about them. I’ll go in no specific order. Today, I’ll highlight the work of Dr. Guha
Jayachandran, PhD. Guha has been a member of the FAH team for several years. He has a undergraduate, masters’s, and PhD all in Computer Science from Stanford. He joined the FAH team as a masters student and at that time was heavily involved in revamping the FAH infrastructure. He’s been the primary maintainer of the server code and client code.
For his PhD, his research involved two key areas in the group: studying protein folding and developing new methods for computational drug design. You can see his papers on our site (https://foldingathome.org/papers.html) and there are too many for me to describe here, but I’ll pick one. Specifically, I want to talk about "Parallelized Over Parts Computation of Absolute Binding Free energy". Free energies tell us how strong a drug will bind to its target. We want strong binding in order to minimize the dosage given to patients and to improve the specificity (if it binds strong to the target, we can give just a little bit of the drug and so it won’t have random side interactions with proteins that aren’t the target, which leads to side effects of drugs). Guha’s new method allows for a dramatic speed increase in free energy methods, allow us to run calculations in days on FAH which would normally take months in FAH (and potentially decades on regular machines). We are now applying these drug design methods in a variety of applications in FAH.