Computational investigations to unravel the molecular mechanisms of strigolactone perception in plants
Parasitic weeds of genera Striga, commonly called witchweed, are considered the most damaging agricultural agent in the developing world. An essential step in parasitic seed germination is sensing of a family of plant hormones called strigolactones, which are released by the host plants. Despite the economic importance of strigolactones, little fundamental information is known about this plant hormone. The recently obtained crystal structures of strigolactone receptor (D14/HTL) in its open (inactive) and closed (active) form provides a unique opportunity to explore the functional mechanism of strigolactone signaling in plants and has attracted the attention of the plant sciences community across the world. Here, we propose to computationally investigate the mechanism of strigolactone perception in host and parasitic plants and the ligand-induced conformational change to elucidate approaches for chemical control of Striga infestations. To overcome the challenge of long receptor activation timescales, we propose to employ large scale adaptive sampling protocols, which can be efficiently performed on the Blue Waters supercomputer.