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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Duluth
Swenson College of Science and Engineering
Natural Resources Research Institute

PI: Subhash C. Basak
Co-PI: Brian D. Gute

Ab Initio Quantum Chemical Calculations and Proteomics Analysis in Toxicity Prediction

These researchers have used computational resources at the BSCL for extensive quantum chemical calculations on a wide variety of chemicals with properties of interest (e.g., mosquito repellency, mammalian toxicity, mutagenicity, and carcinogenicity). Calculations and structural optimizations ranging from semi-empirical AM1 to density functional theory calculations have been used to characterize these structures and provide optimized structures for quantitative structure-activity relationships (QSAR) modeling as well as molecular overlay analysis to allow a better understanding of structural motifs responsible for certain receptor interactions. This work has been a proving ground for methods and techniques being used for in-house work on proprietary and public datasets.

Group Members

Denise Mills, Staff
Ramanathan Natarajan, Department of Chemical Engineering, Lakehead University, Thunder Bay, Ontario, Canada