Computational investigation of drought-resistance in plants

Diwakar Shukla, University of Illinois at Urbana-Champaign

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Diwakar Shukla, Balaji Selvam, Chuankai Zhao, Shriyaa Mittal, Jiangyan Feng, Jiming Chen, Matthew Chan, Soumajit Dutta, Austin Weigle, Prateek Bansal, Xuenan Mi, Zhengyuan Xue, Diego Kleiman, Hsin-Lan Chiang

Enhancing photosynthesis efficiency of crops is critical for maintaining future food security and to meet the grand challenge of climate change. Rubisco activase (Rca) is an enzyme that is required to remove inhibitory sugars from active site of the rubisco, a key enzyme involved in conversion of carbon-dioxide into sugars using a Adenosine Triphosphate (ATP) dependent process. Rca maintains rubisco in its functional state to continue photosynthesis cycle thereby enhancing photosynthetic efficiency. Adenosine Diphosphate (ADP) is the product of ATP hydrolysis, which acts as an inhibitor of Rca function. In this study, we propose to investigate the binding mechanism of substrate molecules to Rca to elucidate the atomic level description of activation and inhibition mechanism. The binding of the substrate molecules occurs longer time scales, thus powerful computational resources are required to understand the mechanism of these biologically important systems. The computational time will help us to investigate the substrate binding pathway to the primary binding site at a multi-microsecond time scale.