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How molecules bend, bind or react with proteins in a cellular environment depends strongly on their molecular force fields.

One of the leading tools used to simulate force fields and their impacts on binding is Amber (Assisted Model Building with Energy Refinement) — a molecular simulation suite of software and force fields.

Thomas Cheatham, a professor of medicinal chemistry at the University of Utah and one of Amber's developers, has been using powerful supercomputers at TACC to predict the characteristics of novel drugs that can disrupt COVID-19.

Cheatham's team rapidly generated more than 2,000 molecular models of compounds relevant for COVID-19 using Longhorn and Frontera.

The success of the effort led Cheatham to apply for, and obtain, 2.7 million node hours on Blue Waters, another GPU-based system located at the National Center for Supercomputing Applications (NCSA), to continue their efforts.


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Faith Singer

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faith@tacc.utexas.edu | 512-232-5771

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