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Manipulation of Membrane Curvature by Designer Peptides for Battling COVID-19 Infection

Award from the COVID-19 HPC Consortium


Qiang Cui, a Professor of Chemistry at Boston University, studies a diverse set of chemical and biological problems.

Investigator: Qiang Cui
Affiliation: Boston University

The G. C. L. Wong lab at UCLA recently identified antimicrobial peptides (AMP)-like sequences in the SARS-CoV-2 genome with high membrane remodeling activity, a process that affects key events in the infection cycle of the virus. In preliminary studies, they further showed evidence that creation of new "inverse translocation peptides" (ITPs) could lead to a potentially effective strategy that mitigates COVID-19 infection. The goal of this project’s computational study is to work closely with the Wong lab to understand the factors (sequence and membrane composition) that dictate the membrane activity of ITPs and their effect on the structure of the membranes by the AMP-like sequences of SARS-CoV-2. Insights from these studies will guide the design of new ITPs for battling virus infection. The computations will combine atomistic and coarse-grained simulations.

About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, NERSC serves almost 10,000 scientists at national laboratories and universities researching a wide range of problems in climate, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.