July 20-23, 2017:
Our group hosted the 16th MERCURY conference at Furman

June 26, 2017:
Skylight is in full production.

March 13, 2017:
Dr. Temelso is named as a 2017 Foresight Fellow in Computational Chemistry.

Feb 3, 2017:
Dr. Shields gave an invited talk at UVA.

Dec 15, 2016:
ArbAlign, our tool for aligning molecules is made publicly available here.

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

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.

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

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

Since July 2016, I have been Furman’s chief academic officer, I am responsible for the faculty and related administrative departments that support all undergraduate, graduate and continuing education programs.

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.