Development of a solvent database for pure and mixed solvents
Modeling of receptors and their ligands, especially the acetylcholine (muscarainic and nicotinic), the sigma and PCP receptors and the pleasure receptor (cocaine and other abusive drugs)
Modeling of the interaction between antimalarial agents such as artemisinin (qinghaosu) with hemin
Calculation of preferred structures of biologically and theoretically important molecules.
Molecular modeling of sigma 1 receptor ligands: a model of binding, conformational and electrostatic considerations , Gund, T.M., Floyd, J., Jung, D., J. Mol. Mod. And Graphics, 22, 221-230 , (2004)
A Comparative Molecular Field Analysis (CoMFA) Study Using Semiempirical, Density Functional, Ab Initio Methods and Pharmacophore Derivation Using DISCOtech on Sigma 1 Ligands, D. Jung, J. Floyd, T.M. Gund, J. Comp. Chem., 25, 1385-1399 (2004)
3D QSAR (CoMFA) Studies using Protonated PCP Derivatives as Sigma 1 Receptor Ligands by Semiempirical, Density functional, AB Initio Methods., T.M. Gund, D. Jung, J Comp. Aided Mol. Design, in press.
QSAR (CoMFA) Studies Using Semiempirical, Density Functional, AB Initio Methods and Pharmacophore Derivation Using DISCOtech on Sigma 2 Ligand,D. Jung, J. Floyd, T.M. Gund, J Comp Aided Mol Design, in press.
Improving Synthetic Efficiency Using the Computational Predicition of Biological Activity,K.C. Brogle, D.J. Kyle, T.M. Gund, Journal Of Chemical Information and Modeling, in press.
An Experimental and Theoretical Study of the Enantioselective Deprotonation of Cyclohexene Oxide with Isopenocamphenyl Based Chiral Lithium Amides., Y. Xiao, D. Jung, T.Gund, S. Malhotra , Journal of Chemical Information and Modeling, in press
Molecular Modeling of Small Molecules. Gund, T., "Guide to Molecular Modeling", Cohen, N.C., Ed., Academic Press, N.Y., 55-92 (1996)
K.L. Shukla, T.. Gund and S.R. Meshnick, "Molecular Modeling Studies of the artemisin (Qinghoasu)-hemin Interaction: Docking Between the Antimalarial Agent and its Putative Receptor," J.Mol. Graphics 13, 215-222 (1995).
T.M. Gund, K. Shukla, T.P. Su and D. Parish, "A Computer Derived Model of Binding for Sigma Receptor Ligands," in Multiple Sigma and PCP Receptor Ligands: Mechanisms for Neuromodulation and Neruoprotection, J.M. Kamenka and E.F.Domino, eds., Ann Arbor, Mich.; NPP Books, 53-59 (1992).
T.P. Su, X.Z. Wu, E.J. Cone, K.Shukla, T.M. Gund, A.L. Dodge, and D. Parish, "Chemical and Molecular Modeling Considerations of Pre-084, a Selective Ligand Derived from Phencyclidine," in Multiple Sigma and PCP Receptor Ligands: Mechanisms for Neuromodulation and Neruoprotection, J.M. Kamenka and E.F.Domino, eds., Ann Arbor, Mich.; NPP Books, 53-59 (1992).
T.M. Gund and C.E. Spivak, " The Pharmacophore for Nicotinic Agonists: Guidance and Insights form Molecular Modeling," In Methods in Enzymology, J. Langone, ed., New York: Academic Press, vol. 203, 677-693 (1991).
T.M. Gund, K. Shukla, and T.-P. Su, "Molecular Modeling of Sigma Receptor Ligands: A Model of Binding Based on Conformational and Electrostatic Considerations," J. Math. Chem. 8, 309-325 (1991).