PROJECT #14905 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

COVID-19 PROJECT 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/.

PROJECT INFO

Manager(s): Matthew Chan

Institution: University of Illinois at Urbana-Champaign

PROJECT WORK UNIT SUMMARY

Atoms: 110,052

Core: OPENMM_22

Status: Public