"As the nation's most powerful and productive supercomputer for open science, Blue Waters plays a vital role in a wide range of research that impacts our lives", stated Blue Waters leader Bill Kramer. "Blue Waters is helping scientists better understand Alzheimer's disease, HIV, earthquakes, and dangerous tornadoes, and we're gratified that now we can help address the global threat of ebola."
Klaus Schulten, University of Illinois at Urbana-Champaign, will perform molecular dynamics simulations on Blue Waters in an effort to find new antibody-like agents that will signal the presence of ebola in an infected person. If identified, these agents could then be used to perform rapid, accurate, inexpensive tests to detect ebola in a person's saliva, even before they begin to show symptoms. Klaus Schulten has previously used Blue Waters to determine the chemical structure of the HIV protein capsid and to improve understanding of other biological structures and systems. He is a professor of physics, a Blue Waters Professor, and leads the Theoretical and Computational Biophysics Group at Illinois' Beckman Institute.
Ashok Srinivasan, Florida State University, will use Blue Waters to model how ebola spreads during air travel with the goal of devising procedures and policies that will limit the disease's spread without major travel disruption. The models are intended to be applied at the level of individual flights, so that the spread of ebola can be understood for a particular flight while it is in the air, and procedures developed that will limit the infection risk for everyone on that flight.
Thomas Cheatham, University of Utah, aims to reduce the time needed to find promising drugs to fight ebola. A promising type of antiviral drug is one that inhibits the entry of the ebola virus into the cell. In order for this drug to work well, it must be made up of ebola inhibitor molecules that bind strongly to the ebola virus. Thomas Cheatham's team will analyze potential inhibitors and improve their binding affinity by simulating and optimizing their behavior on Blue Waters. Thomas Cheatham's research team has previously used Blue Waters to improve molecular dynamics methods/codes and to study biomolecules.
NCSA's Blue Waters supercomputer is one of the most powerful computing systems in the world, with a peak performance of more than 13 quadrillion calculations per second. The system is available to academic and industrial researchers and educators and students across the United States.