This system is the solvated human ACE2 (Angiotension-converting enzyme 2) and the RBD (receptor-binding domain) complex involved in SARS-CoV-2 transfection. These simulations will allow us to understand the major interactions responsible for binding of these proteins and how the protein behave in the body.
The long-term reseaerch goal of the Shukla group is to combine theory, computation, and experiments to develop quantitative models of biological phenomena relevant for health, energy, and climate change. Under the broad umbrella of molecular engineering and sciences, our research program is focused on developing a platform for understanding regulation of protein function such as elucidating mechanistic insights to regulat plant growth and development in context of global climate change. We integrate ideas from a wide range of disciplines tied together by a vision of "dynamic" biology and its role in engineering products for human health, energy, and climate change. https://shuklagroup.org/
List of Contributors
This project is managed by Matthew Chan at University of Illinois at Urbana-Champaign.
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