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Title:Unraveling the Molecular Magic of Witchweed
Author(s):Chen, Qihua; Mittal, Shiyaa; Chen, Jiming
Contributor(s):Shukla, Diwakar
Subject(s):Chemical and Biomolecular Engineering
Molecular Dynamics
striga hermonthica
Abstract:The root parasitic plant, Striga, is a serious agricultural pest causing damage to the agricultural products, such as sorghum, rice and cowpea, especially in developing countries. The parasitic plant can produce thousands of seeds which remain undetected under soil for decades, waiting for a suitable host plant. Striga hermonthica is one of the most damaging species in the genus Striga. When a field is infested by the growth of the parasite, which competes for nutrients with the host plant, the crop suffers damage and cannot be prevented by any previously known techniques. The family of plant hormones Strigolactones are responsible for the germination of the parasite. The Strigolactone mediated activation mechanism of the Strigolactone receptor proteins is not studied extensively. The recently obtained crystal structures of the receptor in Striga hermonthica provided a unique opportunity to explore the functional mechanism of strigolactone signaling in plants. We used computational modelling and simulations to understand the conformational changes associated with the activation of this receptor. Our simulations are performed on the Blue Waters supercomputer and are able to capture long timescale dynamics of the receptor protein. In our MD simulations of the apo and the holo receptor, we are able to identify multiple intermediate states as well as significant differences in the activation mechanism of apo and holo receptors. Our findings pave the path for the molecular design for chemical control of Striga infestations.
Issue Date:2018-04
Genre:Conference Poster
Rights Information:Copyright 2018 Qihua Chen
Copyright 2018 Shiyaa Mittal
Copyright 2018 Jiming Chen
Date Available in IDEALS:2018-05-03

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