Diwakar Shukla, a professor of chemical and biomolecular engineering and Blue Waters assistant professor, has been awarded a National Science Foundation Faculty Early Career Development (CAREER) Award.
The award will provide five years of support for Shukla’s efforts in developing new algorithms and their applications to the field of computational biology. NSF CAREER Awards are prestigious and competitive awards given to junior faculty who exemplify the role of teacher-scholar through outstanding research, excellent education, and the integration of education and research within the context of the mission of their respective organizations.
The title of his project is “Reinforcement Learning of the Free Energy Landscapes of Proteins.” It addresses a critical challenge of sampling large-scale conformational dynamics in molecular simulations and develops a computational approach likely to have broad impact on understanding the dynamics underlying protein function.
“The research effort aims to apply the proposed methodologies to investigate proteins that play a critical role in the environment (sugar transport in plants) and human health (neurotransmitter transport in human brain), but in which limited structural or dynamic information about them is available. Therefore, this project will provide new information critical for regulating their activity,” Shukla said.
“I would like to thank my students and collaborators for their hard work and passion that has contributed significantly towards the ideas and research plans to be executed as part of this award,” Shukla said. “My group is excited about both the intellectual and educational components of this award,” he said.
The Shukla Group develops and employs computational chemistry approaches to decipher the mechanisms of regulation of protein function which play a critical role in governing cellular and organismal behavior. Shukla joined the Illinois faculty in 2015. He received his doctoral degree in chemical engineering from the Massachusetts Institute of Technology and was postdoctoral fellow in the Department of Chemistry at Stanford University.
The proposed outreach efforts are focused on engaging children from Champaign and Urbana schools, specifically in educating them about how proteins function as molecular machines in our body.