Lab of Computational Structural Biology and Drug Design

Principal Investigator: Dr. Yibing Shan

Our Mission

To better understand biomolecules and to advance drug discovery through computer simulations.

We are a newly established research group of life science at the intersection of structural biology, drug discovery, AI, and supercomputing. We are dedicated to elucidating molecular mechanisms underlying biological functions and to exploiting such mechanisms for therapeutics. By combining large-scale molecular dynamics simulations and cutting-edge AI, together with in-house wet-lab validations, we aim to bridge the gap between academic research and industrial drug discovery.

Method in Action: The "Swimming" Approach

Below is an animation demonstrating the Swimming method we pioneered (Shan et al., JACS, 2011).

Culture

We believe in:

high standard, pride for one's work, thoroughness in thinking, concentration, helping each other, lots of communications, open-mindedness, collaboration, and fun.

We hate:

suffering (occasional and moderate suffering is fine), hierarchy, sloppiness, rudeness, secrecy, rat race, and lying flat.