The laboratory of computational biophysics and drug design led by Dr. Jing Huang at Institute for Biology, Westlake Institute for Advanced Study is a highly inter-disciplinary group working on the edge of biology, chemistry, physics, computer science and pharmaceutical science.

We use computer simulations as our tools to study complex biological systems, with particular research focus on developing new computational models and algorithms to address existing challenges in molecular simulations and computer-aided drug design, such as the lack of accuracy in ligand-protein binding free energy calculations.

We also take advantage of our deep understanding in theories to perform specifically tailored calculations for different therapeutic discovery projects. We are particularlly interested in traditionally “undruggable” targets, such as intrinsically disordered proteins (IDPs), allostery binding sites, protein-protein interactions, and protein-nucleic acid interactions.