Researchers from the Beckman Institute at the University of Illinois and the University of Munich (LMU) are using the National Center for Supercomputing Applications' (NCSA) Blue Waters supercomputer to simulate and decipher the physical adhesion mechanism of a widespread pathogen virulence factor.
The tools that allowed researchers to perform these simulations were developed at the Beckman Institute over the last two decades under the leadership of Prof. Schulten (1947-2016). The molecular dynamics program NAMD, which is based on Charm++ parallel objects, efficiently scales up to hundreds of thousands of computer cores, making it one of the most used software in large supercomputer centers.