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Biosciences

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Diana Roe, Ph.D.

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Research Scientist
Biotechnology and Bioengineering Department

(925) 294-3737 / dcroe@sandia.gov

Research Summary

My research focuses on simulations of molecular interactions using docking and molecular dynamics for applications in biodefense and biofuels.

Biodefense applications

Biofuel applications

Software


Current and Recent Projects

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Cellulase enzyme

Biodefense: Developing broad-based therapeutics against selected bioagents. To counter the full set of bioagent threats (both currently existing and those that can be genetically modified for drug resistance), it is important to develop new therapeutics that can bind to a broad range of possible agents with varying genetic sequences. By combining bioinformatics, high-thoughput homology modeling, and docking to predict binding profiles, we have developed tools to identify the functional subsites of target proteins that are highly conserved in their 3-D binding properties. After locating these sites, we apply virtual screening to find the lead compounds that bind to the broadest set of known strains/species in our target bioagent family.

Software Development

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Dengue virus

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U.S. Patents

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Recent Publications

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Education

Ph.D., Pharmaceutical chemistry, the University of California, San Francisco, 1995. Research adviser: Tack Kuntz

B.S., Cellular and molecular biology, the University of Michigan, Ann Arbor, 1989.

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