Winslow Professor of Chemistry George Shields published an article in the International Journal of Quantum Chemistry. The article, "Comparison of Density Functional Theory Predictions of Gas Phase Deprotonation," was co-authored with Matthew Liptak '03. The work shows the utility of a method of calculations known as Density Functional Theory for accurate computation of pKa values. Liptak, a Goldwater Scholar during his senior year and winner of a Pfizer Summer Research Fellowship in 2002, has published seven papers from his undergraduate research in Shields' lab. Liptak's work formed the foundation for the recent grant awarded by the National Science Foundation to support research for students working with Shields and with Visiting Assistant Professor of Chemistry Karl Kirschner.
The three-year $210,000 grant from NSF supports research aimed at the accurate prediction of the charge and structure of small peptides. This work is essential for computer-aided drug design, as the charge and structure of peptides affects their binding to protein targets. Katrina Lexa '05, Matroner George '07, and Greg Nizialek '08 are working on the project this summer. Liptak is currently a chemistry graduate student at the University of Wisconsin, Madison. Lexa starts graduate work in public health at the University of Michigan this fall.
The three-year $210,000 grant from NSF supports research aimed at the accurate prediction of the charge and structure of small peptides. This work is essential for computer-aided drug design, as the charge and structure of peptides affects their binding to protein targets. Katrina Lexa '05, Matroner George '07, and Greg Nizialek '08 are working on the project this summer. Liptak is currently a chemistry graduate student at the University of Wisconsin, Madison. Lexa starts graduate work in public health at the University of Michigan this fall.
Posted June 21, 2005
