Development of rapid in-field Ebola infection screening guided by biomolecular simulation and collaborative remote visualization

Klaus Schulten, University of Illinois at Urbana-Champaign

Usage Details

The researchers on this project seek to develop and improve software tools, that will run on high-powered supercomputers, in order to find new antibody-like agents for the Ebola virus that will signal the presence of Ebola in an infected person. Once found, effective agents will be incorporated into a diagnostic tool that will be used for rapid, non-invasive, inexpensive and accurate detection of the virus in saliva. The goal is to develop a highly sensitive test that can be used on patients who have not yet shown any symptoms. Results from this project could save uninfected patients the emotional burden as well as the cost of the currently imposed 3-week quarantine. Early detection may also greatly improve the survival rate of Ebola patients. This critical piece of work will meet a key and immediate need in the nation's Ebola response.

The project described in this proposal seeks to identify antibody-like proteins with the desired dynamical properties using molecular dynamic simulations done by the proposing team. These dynamical properties are at the atomic level, and will be obtained by performing all-atom petascale MD computer simulations on Blue Waters. The proposing team will serve as a key intermediary in the experiment cycle. They will take potential antibodies developed by an ALB design team at Pennsylvania State University, identify, through petascale simulations, characterize the dynamics of the ALBs and optimize the conformational state change, and provide these results to a bio-sensor laboratory at University of California, Santa Barbara, who will design and build the tool. Since the modelling and simulation will be a collaborative effort with scientists at both ends, the proposing team will also build a remote visualization tool for scientists to collaborate over the experimentation.