$3.5 million for computer simulation of molecules

03/02/05

University of Utah chemist leads effort funded by Defense Department

A University of Utah chemist will lead a new $3.5 million project to develop the next generation of computer simulation technology to study collections of molecules, including their chemical reactions.

About $1.7 million of the money awarded by the Department of Defense's Office of Naval Research will go directly to the University of Utah, with the rest shared by three other participating research institutions, says Gregory A. Voth, professor of chemistry and director of the U's Center for Biophysical Modeling and Simulation.

"This new project will be devoted to the development of cutting-edge computer simulation methods to describe chemical reactions," says Voth, who directs the effort.

For the past 35 years, chemistry, biology and materials science have enjoyed extraordinary advances in quantum mechanics (the theory of the structure and behavior of atoms and molecules) and computer software that simulates that arrangement of atoms in molecules and the motion of molecules.

But researchers have yet to fully develop computer simulation software with the ability to accurately describe chemical reactivity in complicated molecular systems such as biological proteins and hydrogen fuel cells.

Voth was selected by the Office of Naval Research to lead a team of researchers to develop and add this capability to molecular simulation software. This advance, in turn, will greatly expand the application of molecular simulation techniques to many new scientific and engineering problems, such as the design of new sensors to detect chemical and biological warfare agents, and new fuels for rocket propulsion, he says.

"The Office of Naval Research is interested in using computer simulation in the design of many new materials for weapons systems, energy storage and delivery, and sensing and detection (for example, of chemical and biological warfare agents)," Voth says. "They see computer simulation as being a logical, efficient and cost-saving basic research approach to aid in these efforts."

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