|Dept:||Chem. Env. Sci.|
- PhD, Princeton University
- 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).