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Research Abstracts Online
January 2010 - March 2011

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

PI: Michael A. Walters

Drug Discovery and Development 

As part of the Institute for Therapeutics Discovery and Development, these researchers use MSI resources to support several projects that are related to early stage drug discovery. They use MSI supported software to search large databases of compounds and to calculate the properties of compounds. Additionally, they employ MSI software to perform virtual screening of libraries.

Recent work by this group includes construction of a binding site model for Rtt109 based on the x-ray crystal structure 2ZFN. They have performed molecular dynamics calculations on this protein structure. They have also done preliminary screening of a small set of compounds from e-Molecules using one of the snapshots from the molecular dynamics trajectory. In current work, the researchers are continuing to scan the e Molecules collection to locate further potential inhibitors and use other "snapshots” that were found along the molecular dynamics trajectory. This project is significant because Rtt109 has been identified as a new and novel target for anti-fungal agents.

Group Members

Subhashree Rangarajan, Research Associate
Jessica M. Strasser, Staff