This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
In this CAREER project supported by the Theoretical & Computational Chemistry Program of the Chemistry Division, Jose Gascon of the University of Connecticut will carry out research to develop accurate classical/quantum (QM/MM) computational methodologies for the simulation of large biological molecules. In particular, Gascon will efficiently compute electrostatic potentials in large biomolecules and combine this with QM/MM hybrid methods. Polarization effects will be included in modeling the electrostatic potential, and the large system under study will be partitioned into smaller components, resulting in faster calculations. The educational plan focuses on educating middle school teachers in computational chemistry methods as well as on the SECRET program, which exposes high-school students to computational chemistry in a "real-world" research experience.
Besides creating new methodologies, the proposed research will help advance the fundamental understanding of large biomolecular systems and develop computational tools for computer-aided design of new compounds. This work can likely have considerable impact not only on the computational chemistry community but also on fields from quantitative biochemistry to rational drug design. The educational component should help increase chemical literacy early in a student's education and draw more women and minorities into technical careers.
