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Project abstract for group aminea
Targeting Chemical and Biological Warfare Agents: Understanding Mechanisms and Advancing Countermeasures
The Amin lab focuses on design of countermeasures that target agents used in biological and chemical warfare. They are pursuing four related major research areas: investigating the mechanisms of action of the anthrax toxin lethal factor (LF) and developing small-molecule inhibitors to counteract its effects; designing ricin toxin A (RTA) inhibitors as anti-bioterror therapeutics; developing enzyme-based environmental cleanup agents to detoxify organophosphate nerve agents including sarin, soman, and VX; and developing new computational schemes for modeling energy surfaces in large metal-bearing molecules such as LF and the phosphotriesterases that are relevant to the defense against terrorism. The researchers use MSI resources in lead optimization and virtual screening of new drug scaffolds targeting the anthrax toxin; for in silico site-directed mutagenesis studies on potential nerve agent neutralizers; and to optimize a new electrostatic embedding method (in collaboration with group of Donald Truhlar, Chemistry) to accurately model metal centers in the zinc biosystems they are investigating.
A bibliography for papers citing MSI resources is attached.