University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
College of Pharmacy
Institute for Therapeutics Discovery and Development

PI: Michael A. Walters

Investigation of the Anionic 1-aza-Cope Reaction; Identification and Optimization of Small Molecule Inhibitors of Histone Acetyltransferase Rtt109

These researchers have used MSI resources for two projects during this period. The first involves the anionic 1-aza-Cope reaction, which has been less well studied than the 3-aza-Cope reaction, a useful synthetic reaction that has been investigated in detail. The researchers previously predicted that the reaction process would proceed in an exothermic fashion. Recent experimental investigations by another group have shown that this reaction is synthetically feasible. This project will complete the ab initio investigation of this reaction by calculating the reactions coordinate associated with the rearrangement of actual compounds and comparing this reaction coordinate to that which was predicted for simple, model reactants.

In the second project, the researchers are using the Tripos suite of programs to design novel inhibitors of the fungal histone acetyltransferase Rtt 109. Pipeline Pilot (MSI-hosted software) is being used to create virtual libraries of peptoids that are then sorted using the docking-and scoring methods available in Sybyl. Virtual screening is being performed based on the crystal structure 2zfn.pdb.

Group Members

Subhashree Rangarajan, Research Associate
Jessica Strasser, Staff