PASI: Molecular-Based Multiscale Modeling and Simulation; Montevideo, Uruguay; September 1-14, 2012

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1124480Pfaendtner This Pan-American Advanced Studies Institutes (PASI) award, jointly supported by the NSF and the Department of Energy (DOE), will take place September 1-14, 2012 at the Institute Pasteur in Montevideo, Uruguay. Organized by Dr. W. James Pfaendtner and Dr. Cameron F. Abrams from the Chemical Engineering Departments at the University of Washington in Seattle, Washington and Drexel University in Philadelphia, Pennsylvania respectively, the institute will address the subjects of molecular-based multi-scale modeling and simulation. More specifically, it will be structured into three broad areas that include enhanced sampling, coarse-grained modeling, and rare-events/rate calculations. Overall, the PASI will give students simultaneous exposure to a) the theoretical underpinnings of new methods, b) the algorithmic details of their implementation, and c) hands-on practice using the above-mentioned methods.Because multi-scale simulations can be used to study many systems at the atomic level, the methods taught in this PASI have applicability to a wide range of scientific and technological fields, including drug design, the biomedical sciences and energy science. Furthermore, the activity will also have a significant impact on the research choices of the 30 student participants by providing them with the guidance to use NSF Teragrid Resources to perform research-grade calculations after the PASI is over.