Sept 01, 2016:
MERCURY consortium was awarded an NSF-MRI grant to purchase a new computer cluster.

August 01, 2016:
After six wonderful years at Bucknell, our group has moved to Furman.

July 21-23, 2016:
Our group hosted the 15th MERCURY conference for computational chemistry at Bucknell.

March 18, 2016:
Our collaboration on tunneling in water hexamers was published in Science. See the paper, and perspective piece and video describing its significance.

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




- Furman Home
- Furman Chem


Dr. George Shields

Provost and VP of Academic Affairs
Furman University
3300 Poinsett Highway
Greenville, SC 29613
Email: george . shields @ furman . edu


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


As Furman’s chief academic officer, Shields is responsible for the faculty and related administrative departments that support all undergraduate, graduate and continuing education programs. He joined the Furman administration in July 2016.

Before coming to Furman, Shields spent six years at Bucknell University as Dean of the College of Arts and Sciences, where he also oversaw the university’s School of Management and was a professor in the department of chemistry.

In addition to serving as founding dean of the College of Science and Technology at Armstrong Atlantic State University, he has also taught at Hamilton College and Lake Forest College. He is founder and director of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY), a collaboration of 27 undergraduate research teams at 24 different institutions.

Shields enjoys a national reputation in the field of undergraduate research, having collaborated with more than 100 undergraduate students in the fields of computational chemistry, structural biochemistry and science education. He received the 2015 American Chemical Society (ACS) Award for Research at an Undergraduate Institution, and he currently serves on the executive board of the Council on Undergraduate Research (CUR).

Shields received his bachelor's and master's degrees in chemistry and a doctorate in physical chemistry all from the Georgia Institute of Technology. His postdoctoral research on protein-DNA interactions at Yale University and the Howard Hughes Medical Institute was conducted in the laboratory of Professor Thomas Steitz, the 2009 Chemistry Nobel Laureate.


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.