University of California, San Diego (UCSD) and University of Pittsburgh researchers have developed new molecular virus simulations to help fight influenza.
The researchers used the Influenza A H1N1 2009 pathogen to analyze two binding sites in the virus' molecular environment, yielding an all-atom, solvated, experimentally based integrative model.
Assembling the simulation required combining different types of experimental data at different resolutions, and the researchers utilized the Blue Waters supercomputer at the University of Illinois at Urbana-Champaign to model atomic movements in the viral envelope.
UCSD's Rommie Amaro said the research could enable a new approach to anti-flu drug development, through its finding "that an often-overlooked so-called 'secondary site' may be the first place the natural substrate of the flu binds."
From UC San Diego News Center
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