CAREER: Multiple-Scale Modelling of Assemblages of Large Biomolecules

University Of California-San Diego, La Jolla CA

Investigators

Abstract

The PI's proposed activities involve the creation of new algorithms and software for simulating the interactions of large biological molecules. The algorithms will overcome the difficulties associated with the wide range of length and time scales inherent in such systems. The resulting software will have different levels of sophistication and computational intensity, ranging from serious scientific research to simple illustrations suitable for high school students. It will be useful for researchers trying to understand biomolecular interactions at the atomic level and to predict rates and equilibria of interactions. It also will be useful for high school, undergraduate, and graduate students seeking to understand these interactions. In order to bring the fruits of the research into the classroom, a user-friendly interface will be developed for the software mentioned above. This will allow students to choose diverse biological molecules and experiment with interactions among them. The educational activities will also proceed along three fronts - graduate, undergraduate, and high school. In the near future, the PI will develop a graduate-level course, which will explore the molecular basis for transport and thermodynamic phenomena in biological systems.