CAREER: Advancing Simulation Methods for Long Time-Scale Chemical and Biological Events

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Bin Chen of Louisiana State University and A&M College is supported by a CAREER award to develop the aggregation-volume-bias Monte Carlo (AVBMC) approach for research on a wide range of rare chemical and biological events. The AVBMC algortihm is being tailored to fit individual systems by adding histogram-reweighting and other advanced techniques and by integrating AVBMC into an ab initio framework. The new simulation methods are being applied to the problem of protein crystallization in an effort to understand recent experimental studies and are designed to improve protein crystallization efforts.The CAREER project also involves an educational component that brings information technology and cutting-edge research results into the classroom in the form of movies which illustrate real world phenomena at the molecular scale. These simulations are being used in courses for both science majors and non-majors.This project is supported by the Theoretical and Computational Chemistry program of the Division of Chemistry, with co-funding from the Molecular Biophysics program of the Division of Molecular and Cellular Biosciences.