Jiming Chen
Advisor: Diwakar Shukla
Cohort: 2018
Degree: PhD 2022
Current Position: Computational Chemist at BAKX Therapeutics

Ligand selectivity is an important consideration in drug design since it is often desirable to target a specific protein with minimal effect on other similar proteins. The origins of ligand selectivity are not always apparent from protein structures because different proteins with highly conserved sequence, structure, and binding pocket residues can have significantly different affinities to the same ligand. An example is strigolactone receptors in the parasitic weed Striga hermonthica, which have a ~10000-fold higher affinity to the ligand than strigolactone receptors in host plants. My project aims to use ancestral gene reconstruction in conjunction with molecular simulation to resolve the mechanistic origin of this high ligand affinity difference between the parasite and host plant receptors