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Research Abstracts Online
January 2009 - March 2010

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University of Minnesota Twin Cities
College of Pharmacy
Department of Medicinal Chemistry

PI: Elizabeth A. Amin, Associate Fellow

Targeting Biological Warfare Agents: Understanding Mechanisms and Advancing Countermeasures

The Amin lab focuses on design of therapeutics that target agents used in biological and chemical warfare. They are pursuing two 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; and developing new computational methodologies to model metals, especially zinc, in large biological molecules—both agents and antidotes—that are relevant to the defense against terrorism. They are examining a new series of LF inhibitors identified from large-scale in silico and experimental screening; identifying new drug scaffolds targeting LF; and conducting mechanistic studies to evaluate the significance of novel binding space on the LF enzyme. In addition, the Amin lab is developing new schemes for modeling reactive potential energy surfaces in large metal-bearing molecules; novel functional forms and parameters for a new molecular mechanics force field designed for zinc biocenters; and an original semiempirical neglect of diatomic differential overlap (NDDO) method for use with large metalloenzymes.

Group Members

Dami Aduayi, Undergraduate Student
Ting-Lan Chiu, Research Associate
Ran Dai, Graduate Student
Erik R. Gustafson, Supercomputing Institute Undergraduate Intern
Ajay Patel, Undergraduate Student
Abhrajeet V. Roy, Supercomputing Institute Undergraduate Intern
Kari Schuett, Graduate Student
Dan Wang, Graduate Student
Richard L. Wood, Research Associate
Xia Zhang, Graduate Student