Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. - Marcus W. Jurema; Karl N. Kirschner; George C. Shields (J. Comput. Chem., 1993)

Ability of the PM3 quantum-mechanical method to model intermolecular hydrogen bonding between neutral molecules. - Marcus W. Jurema; George C. Shields (J. Comput. Chem., 1993)

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; Donald W. Landry (J. Comput. Chem., 2005)

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. - Amanda M. Salisburg; Ashley L. Deline; Katrina W. Lexa; George C. Shields; Karl N. Kirschner (J. Comput. Chem., 2009)

ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm. - Berhane Temelso; Joel M. Mabey; Toshiro Kubota; Nana Appiah-Padi; George C. Shields (J. Chem. Inf. Model., 2017)