CUDA Center of Excellence at Illinois CUDA Achievement Award Submission “Fighting HIV with CUDA Technology from the Desktop to the Petascale”

Figure 1: The first all-atom structure of the complete HIV virus capsid [1], a breakthrough enabled by CUDA technology in NAMD, VMD, and the Blue Waters supercomputer at Illinois. The first scientific breakthrough achieved with the Blue Waters supercomputer at the University of Illinois was the determination of the structure of the complete HIV capsid in atomic-level detail, a collaborative effort of experimental groups, at the University of Pittsburgh and Vanderbilt University, and the NIH Center for Macromolecular Modeling and Bioinformatics, led by Prof. Klaus Schulten at the University of Illinois. The breakthrough was enabled by the NIH Center’s popular and freely available programs NAMD and VMD, both of which incorporate CUDA technology to enable and accelerate the computationally intensive large-scale biomolecular modeling, simulation, and analysis required to perform the 64-million-atom HIV capsid simulation. The process through which the capsid disassembles, releasing its genetic material, is a critical step in HIV infection and a potential target for antiviral drugs. The work was featured on the cover of Nature [1] (Fig. 1) and recognized by an HPCwire Editors’ Choice Award for “Best use of HPC in life sciences” at SC13.