Center for Multiscale Theory and Simulation

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The Center for Multiscale Theory and Simulation led by Professor Gregory Voth from the University of Chicago will focus on the development of a novel, powerful, and integrated theoretical and computational capability for the description of biomolecular processes across multiple and connected scales, starting from the molecular scale and ending at the cellular scale. The primary goal is to provide a new cyberinfrastructure enabled framework to help connect molecular properties and concepts (i.e. "chemistry") with key features of cellular biology occurring at much larger length and time scales, the latter being assembled by the molecular building blocks from the former. This project is therefore devoted to the development of a transformative theoretical and computer simulation paradigm that will help to better reveal and exploit the molecular-level chemical features that define the functional behavior of cellular systems. The project will provide a new theoretical and computational tool for the molecular scientist working at the interdisciplinary interface with cellular biology, while at the same time serving to broaden the understanding of molecular-level (chemical) processes within the biological context. This project will also have considerable technological spin-off potential in terms of new computer modeling tools relevant to biotechnology, such as the development of new pharmaceutical treatments and biomaterials.This Center will broaden its impact in the scientific and educational communities through technological innovation, education, and outreach. Innovations in computational software will be disseminated through partnerships with pharmaceutical and biotechnology companies to aid development of anti-cancer solutions and drug design. The Center's educational and training activities will span chemistry and biology through co-mentoring, new undergraduate and graduate curricula, widely-disseminated workshops, and supplemental training at Argonne National Laboratory. Its broadening participation plan includes pro-active recruitment to identify future graduate students and summer research experiences for undergraduates. Public outreach will be developed with the Chicago Council on Science and Technology.The Center for Multiscale Theory and Simulation is funded as part of the Centers for Chemical Innovation