Petascale Multiscale Simulations of Biomolecular Systems

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This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical teamThe project implements an operational petascale multiscale methodology that can describe large length-scale biomolecular systems. The project specifically targets the following simulations of significant experimental interest: protein induced membrane remodeling, key steps of the HIV viral replication cycle and clathrin coated pit formation in endocytosis. A coupling of the petascale multiscale simulation with experimental input will serve to benchmark the quantitative predictive power of the simulation methodology while also providing new insight into experimentally unresolved behavior in these important biomolecular relevant systems.The results of this research will lead to advances in biomedical research related to disease such as HIV infection and replication, thereby directly affecting human health and welfare. The project team is led by researchers from the fields of theoretical/computational chemistry and biophysics and the team also includes graduate students and undergraduates. It offers an opportunity for students to play a role in establishing the U.S. as the leader in petascale biomolecular multiscale simulation.