Project Brief
General Competition (April 1992)Development and Applications of Density Functional Software for Chemical and Biomolecular ModelingsDevelop computational chemistry software for the biochemistry and pharmaceutical industries based on Density Functional Theory, an efficient new theory for modeling the energetics of complex molecules. Sponsor: Accelrys (formerly Biosym Technologies, Inc.)9685 Scranton RoadSan Diego, CA 92121
Recent years have seen the growth of a new brand of chemistry -- computational chemistry. The computational chemist uses basic physical theories on the structure of atoms and molecules, mathematics, and powerful computers to model and predict the behavior of molecules: how they will react, how they will form or dissociate, and so forth. A real test for computational chemistry is biochemistry with its proteins, enzymes, DNA, and other "macromolecules." Biosym proposes to bring Density Functional Theory (DFT) -- a product of quantum mechanics which has been successfully applied in solid-state physics -- to biochemistry by developing and proving the necessary computer software. DFT techniques can calculate the electronic structure of molecules based on purely theoretical considerations without requiring experimental data. In principal DFT allows the computational chemist to predict the energetics of chemical systems and the path of complex bioreactions. Far more efficient than other methods based on "first principles", DFT calculations may expand the computational chemistry horizon to much larger and more complex biomolecules. The technique would have important applications throughout the pharmaceutical and chemical process industries, for example in the design of new drugs and other biologically active compounds. Biosym will work closely with the University of Montreal to adapt and expand on experimental DFT software developed by the university. The project will begin by developing the necessary software to apply DFT to biomolecules, and then validate the software by solving known problems with DFT.
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