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Rhonda Zurn, College of Science and Engineering, firstname.lastname@example.org, (612) 626-7959
MINNEAPOLIS / ST. PAUL (07/26/2010)—University of Minnesota Chemistry Department and Biomedical Informatics and Computational Biology professor Jiali Gao has received an IBM Faculty award for his research contributions in the development of novel quantum mechanical methods, including the explicit polarization (X-Pol) potential and multistate density functional theory (MSDFT) for chemical and biological systems ranging from a single electron to fully solvated proteins. These methods provide new opportunities in the study of proton coupled electron transfer reactions and enzymatic catalysis.
Prof Gao explains: "Molecular mechanics or force fields are used in essentially all current molecular dynamics simulations of chemical and biological systems. The force field for biomolecular simulations was established by Lifson in the 1960s; however, a sobering fact is that the basic functional form has hardly changed. A fundamental change in force field development is warranted in order to increase the predictability of computational biology.
In the X-Pol potential, the macromolecular system is treated explicitly by electronic structure theory and the wave function (or electron density) is optimized by the self-consistent field (SCF) method. The internal energy terms and electrostatic potential used in classical force fields are replaced by an explicit electronic structure theory. Naturally, electronic polarization and charge transfer are included in the X-Pol potential. In addition, chemical and electron transfer reactions can be treated by a multiconfiguration, multistate density functional theory (MSDFT) in which block-localized density functional theory for charge localized states can be coupled in the framework of valence bond theory. Furthermore, such a method can exploit High-Performance Computing. In collaboration with Dr Sosa from IBM, we plan to exploit new parallel programming models to leverage architectures such as Blue Gene to model chemical and electron transfer reactions in biology and in materials research." A highly accurate quantal X-Pol potential for protein dynamics simulations, funded by the ARRA stimulus grant from the NIH, is being developed in collaboration with his colleague Prof. Don Truhlar, and the development of multistate density functional theory is sponsored by the NSF.
IBM Faculty Awards is a competitive worldwide program intended to foster collaboration between researchers at leading universities worldwide and those in IBM research, development and services organizations; and promote courseware and curriculum innovation.