Dr. George Shields
Dean
Office: Science Center 206
Phone: (912) 344-3330
Email: george.shields@armstrong.edu.
EDUCATION
B.S. Georgia Institute of Technology
M.S. Georgia Institute of Technology
Ph.D. Georgia Institute of Technology
Postdoctoral Fellowship Yale University
RESEARCH
My research is focused upon 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.
RECENT PUBLICATIONS
(Undergraduate co-authors designated by *)
"Experimental and theoretical study of the OH vibrational spectra and overtone chemistry of gas-phase vinylacetic acid" Meghan E. Dunn, George C. Shields, Kaito Takahashi, Rex T. Skodje and Veronica Vaida, accepted 8/7/08, J. Phys. Chem. A
"Ramachandran-type plots for Glycosidic Linkages: Examples from Molecular Dynamics Simulations using the Glycam06 Force Field" Amanda A. Salisburg,* Ashley L. Deline,* Katrina W. Lexa,* George C. Shields and Karl N. Kirschner, accepted 7/8/08, J. Comp. Chem.
"Thermodynamics of the Hydroxyl Radical Addition to Isoprene" Marco A. Allodi,* Karl N. Kirschner and George C. Shields, accepted 4/25/08, J. Phys. Chem. A. 112 (2008) 7064-7071. PDF
“Hydration of Atmospheric OCS with One to Four Water Molecules” Greg M. Hartt,* George C. Shields and Karl N. Kirschner, J. Phys. Chem. A. 112 (2008) 4490-4495. PDF
“The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters” George C. Shields and Karl N. Kirschner, Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, special issue on water clusters, 38 (2008) 32-39. PDF
“The Search for Low Energy Conformational Families of Small Peptides: Searching for Active Conformations of Small Peptides in the Absence of a Known Receptor” Katrina W. Lexa,* Katherine A. Alser,* Amanda M. Salisburg,* Damien J. Ellens,* Lorena Hernandez,* Sam J. Bono,* Heather C. Michael,* Jennifer R. Derby,* Jaime G. Skiba,* Steven Feldgus, Karl N. Kirschner and George C. Shields, Int. J. Quantum Chem. 107 (2007) 3001-3002. PDF
"Computational Design and Experimental Discovery of an Anti-estrogenic Peptide Derived from Alpha-Fetoprotein" Karl N. Kirschner, Katrina W. Lexa,* Amanda M. Salisburg,* Katherine A. Alser,* Leroy Joseph, Thomas T. Andersen, James A. Bennett, Herbert I. Jacobsen, and George C. Shields, J. Am. Chem. Soc. 129 (2007) 6263-6258. PDF
"In Search of CS2(H2O)n=1-4 Clusters" Karl N. Kirschner, Gregory M. Hartt,* Timothy M. Evans* and George C. Shields, J. Chem. Phys. 126 (2007) 154320. PDF
"Do Hydroxyl Radical-Water Clusters, OH(H2O)n, n=1-5, Exist in the Atmosphere?" Marco A. Allodi,* Meghan E. Dunn,* Jovan Livada,* Karl N. Kirschner and George C. Shields, J. Phys. Chem. A 110 (2006) 13283-13289. PDF
"CCSD(T), W1, and other Model Chemistry Predictions for Gas Phase Deprotonation Reactions" Frank C. Pickard IV,* Daniel R. Griffith,* Skylar J. Ferrara,* Matthew D. Liptak,* Karl N. Kirschner and George C. Shields Int. J. Quantum Chem. 106 (2006) 3122-3128. PDF
"Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Vibrational Spectra of the HO2•••(H2O)n (n=1-2) Hydrogen Bonded Complexes" Kristin S. Alongi,* Theodore S. Dibble, George C. Shields and Karl N. Kirschner, J. Phys. Chem. A 110 (2006) 3686-3691. PDF
"Ortho-Effect in the Bergman Cyclization: Electronic and Steric Effects in Hydrogen Abstraction by 1-Substituted Naphthalene 5,8-Diradicals" Frank C. Pickard IV,* Rebecca L. Shepherd,* Amber E. Gillis,* Meghan E. Dunn,* Steven Feldgus, Karl N. Kirschner, George C. Shields, Mariappan Manoharan, and Igor V. Alabugin, J. Phys. Chem. A 110 (2006) 2517-2526. PDF
"Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n, n=2-5" Meghan E. Dunn,* Timothy M. Evans,* Karl N. Kirschner and George C. Shields, J. Phys. Chem. A 110 (2006) 303-309. PDF
“Comparison of Density Functional Theory Predictions of Gas Phase Deprotonation” Matthew D. Liptak* and George C. Shields, Int. J. Quantum Chem. 105 (2005) 580-587. PDF
"Global Search for Minimum Energy (H2O)n Clusters, n=3-5" Mary Beth Day,* Karl N. Kirschner, and George C. Shields, J. Phys. Chem. A 109 (2005) 6773-6778. PDF
"Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications" Frank C. Pickard IV,* Meghan E. Dunn,* and George C. Shields J. Phys. Chem. A 109 (2005) 4509-4510. PDF
“First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine” Chang-Guo Zhan, Shi-Xian Deng, Jaime G. Skiba,* Beth A. Hayes,* Sarah M. Tschampel,* George C. Shields, and Donald W. Landry J. Comp. Chem. 26 (2005) 980-986. PDF
"Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters" Mary Beth Day,* Karl N. Kirschner, and George C. Shields Int. J. Quantum Chem. 102 (2005) 565-572. PDF
“Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water” Frank C. Pickard IV,* Emma K. Pokon,* Matthew D. Liptak,* and George C. Shields J. Chem. Phys. 122 (2005) 024302. PDF
"The ability of the Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO model chemistries to model the geometries of small water clusters" Meghan E. Dunn,* Emma K. Pokon,*, and George C. Shields, Int. J. Quantum Chem. 100 (2004) 1065-1070. PDF
"Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+" Matthew W. Palascak* and George C. Shields J. Phys. Chem. A 108 (2004) 3692-3694. PDF
"Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry" Meghan E. Dunn,* Emma K. Pokon,* and George C. Shields J. Am. Chem. Soc. 126 (2004) 2647-2653. PDF
"Absolute pKa Determination for Substituted Phenols" Matthew D. Liptak,* Kevin C. Gross, Paul G. Seybold, Steven Feldgus, and George C. Shields J. Am. Chem. Soc. 124 (2002) 6421-6427. PDF
"Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data" Emma K. Pokon,* Matthew D. Liptak,* Steven Feldgus and George C. Shields J. Phys. Chem. A 105 (2001) 10483-10487. PDF
"An ONIOM Study of the Bergman Reaction: A Computationally Efficient and Accurate Method for Modeling the Enediyne Anticancer Antibiotics" Steven Feldgus and George C. Shields Chem. Phys. Lett. 347 (2001) 505-511. PDF
"Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods" Matthew D. Liptak* and George C. Shields Int. J. Quantum Chem. 85 (2001) 727-741. PDF
"Further Quantum Mechanical Evidence that Difluorotoluene does not Hydrogen Bond" Edward C. Sherer, Sam J. Bono,* and George C. Shields. J. Phys. Chem. B 105 (2001) 8445-8451. PDF
"Accurate pKa Calculations for Carboxylic Acids using Complete Basis Set and Gaussian-n Models combined with CPCM Continuum Solvation Methods" Matthew D. Liptak* and George C. Shields J. Am. Chem. Soc. 123 (2001) 7314-7319. PDF
"Accurate relative pKa calculations for carboxylic acids using Complete Basis Set and Gaussian-n Models combined with Continuum Solvation Methods" Ann Marie Toth,* Matthew D. Liptak,* Danielle L. Phillips* and George C. Shields. J. Chem. Phys. 114 (2001) 4595-4606. PDF
"Molecular Dynamics Simulation of a PNA DNA PNA Triple Helix in Aqueous Solution" George C. Shields, Charles A. Laughton, and Modesto Orozco. J. Am. Chem. Soc. 120 (1998) 5895-5904 PDF
"Comparison of Experimental and Theoretical Structures of a Transition State Analogue Used for the Induction of Anti-Cocaine Catalytic Antibodies" Edward C. Sherer, Ginger Yang, Gordon M. Turner, George C. Shields, and Donald W. Landry. J. Chem. Phys. 101 (1997) 8526-8529. PDF
"Molecular Dynamics Simulations of the d(T A T) Triple Helix" George C. Shields, Charles A. Laughton, and Modesto Orozco. J. Am. Chem. Soc. 119 (1997) 7463-7469. PDF
RECENT SUPPORT
NSF-MRI 2008-2011 "Acquisition of a High Performance Computer for the Molecular Education and Research Consortium in Undergraduate computational chemistry (MERCURY)"
NIH-AREA 2005-2008 "Reactivity and Dynamics of Enediyne Natural Products"
DOD-Concept 2005-2006 "Development of a Computational Assay for the Estrogen Receptor"
NSF-RUI 2005-2008 "RUI: Calculating Acid Dissociation Constants in Aqueous Solution"
NSF-MRI 2005-2008 "Acquisition of a Linux Cluster for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY)"
Research Corporation 2004-2006 "Quantum Chemical Investigation of the Mechanism of Action of the Enediyne Natural Products"
NSF-MRI 2003-2007 "MRI/RUI - "Acquisition of a High Field NMR for Chemistry Research" (co-PI along with I. Rosenstein & H. Lehman; R.B. Kinnel PI)
Dreyfus Special Grant Program in the Chemical Sciences 2003-2005 "The Development of a National Model for Increasing the Number of Chemistry Majors"
NSF-STEP 2002-2007 "STEP: A Multidisciplinary Bridge Program in a Liberal Arts Setting"
ACS/PRF 2002-2005 "Accurate Calculation of pKa Values"
NYS Health Research Science's Board-EMPIRE, 2002-2003 "Design of Molecules that Inhibit Human Breast Cancer"
NSF-MRI 2001-2004 "Acquisition of High Performance Computers for the Northeastern Undergraduate Research Chemistry Consortium"