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July 23-25, 2015:
Our group hosted the 14th MERCURY conference for computational chemistry at Bucknell.

March 24, 2015:
Dr. Shields received the ACS Award for Research at an Undergraduate Institution in Denver, CO.

June 18, 2013:
The new MERCURY machine, Marcy arrived. See its wiki for details.

May 18, 2012:
Our collaborative work on water hexamers got published in Science




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Dr. George Shields

Professor of Chemistry,
Dean of the College of Arts and Sciences
Bucknell University
Office: 113 Marts Hall


B.S. Georgia Institute of Technology
M.S. Georgia Institute of Technology
Ph.D. Georgia Institute of Technology
Postdoctoral Fellowship Yale University


My research is focused on work that involves undergraduates in meaningful projects. I am interested in the fields of computational chemistry, structural biochemistry, and science education.

My current research efforts use computational methods to gain insights into biochemistry and environmental chemistry. My undergraduate research group uses quantum chemistry, Monte Carlo, and molecular dynamics techniques to investigate the structure and function of molecules. Using these methods requires a thorough understanding of solvation effects, and much of our basic work involves finding and learning how to use the best methods for incorporating solvation into traditional computational chemistry techniques. We have completed a systematic study of pKa calculations, funded by ACS/PRF and NSF, in order to learn how state-of-the-art methods can best be used to accurately predict deprotonation in aqueous solution. We have begun several projects in drug design with funding from NIH, DOD, and Research Corporation, with an emphasis on breast cancer. We are also working on projects in atmospheric chemistry that focus on the role of water clusters.

Shields Group