Research Interests: Theoretical/Computational Chemistry. Theoretical: The Hill group focuses on developing tools that will provide accurate information about relatively large systems. Using Quantum Monte Carlo methods, Localization methods, basis set extrapolation methods and other innovative techniques, accurate calculations can be performed on systems that are computationally difficult. Applications: Our research interests include the effect of Ultraviolet and ionizing radiation on nucleic acids and biomolecules. A number of changes occur once these biomolecules are exposed to radiation. A number of these changes cannot be characterized through experimental methods. Excited States and Ionization properties will be calculated on a number of biosystems and nanomaterials. In addition, computational tools will be used to evaluate the use of metals as possible drugs to treat a variety of diseases.
Publications (last three years): “Interaction Energies in Stacked DNA Bases: How important are electrostatics?” G. Hill, G. Forde, N. Hill, W.A. Lester, W. Sokalski, J. Leszczynski, Chem. Phys. Lett., 381 729-32 (2003). “Theoretical ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair” Flood, A., Hubbard, C., Forde, G., Hill, G., Gorb., L., Leszczynski, J., J. Biomol. Struct. Dyn. 20(6) 811-7 (2003) “Molecular Structure and Properties of Protonated and Methylated Derivatives of Cytosine” G. Forde, L. Gorb, O. Shiskin, A. Flood, G. Hill, and J. Leszczynski, J. Biomol. Struct. Dyn. , 20:6 (2003) “Theoretical ab Initio Study of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair” G. Forde, A. Flood, L. Salter, G. Hill, L. Gorb, and J. Leszczynski, J. Biomol. Struct. Dyn. , 20:6 (2003) “The Structure and Properties of Cis and Trans Me(NH3)2Cl2 Me=Pt, Pd in the Ground and Excited States”, G.Hill, R. Gora, S. Roszak, and J. Leszczynski, Int. J. Quant. Chem., 83, 213 (March 2001) “Cis-diamminedichloropalladium and Its Interactions with Guanine and Guanine-Cytosine Base Pair” G. Hill, L. Gorb, and J. Leszczynski Int. J. Quant. Chem. 90, 1121 (2002) |
