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Student Posters 2004

3rd MERCURY CONFERENCE IN
COMPUTATIONAL CHEMISTRY

STUDENT ABSTRACTS

July 29 – July 31, 2004

  *Please note that these pictures didn’t come out as good as expected.

images/ayanru-thumb.jpg O. Ayanru, Department of Chemistry, Mount Holyoke College, “Towards metal island growth on Titania: Understanding Copper and Nickel binding properties” Abstract…

images/baffour-thumb.jpg Nana Yaa Baffour, Department of Chemistry, Connecticut College, “Structural Features Responsible for GFPuv and S147P-GFP’s Improved.” Abstract…

Bruce Branchini, Department of Chemistry, Connecticut College, “A Combined Homology/Conformation Searching Approach to Modeling the Large Scale Domain Movements Observed in Firefly Luciferase.” Abstract…

images/castillo-thumb.jpg Hilda Castillo, Department of Chemistry, Hobart and William Smith Colleges, “Conformational Analysis of Potent HIV-1 Protease Inhibitors and a Comparison of Various Force Fields and Potential Energy Surfaces for a Series of Diastereomeric Cyclic Urea HIV-1 Inhibitors” Abstract…

images/chirico-thumb.jpg Sara Chirico, Department of Chemistry and Centre for Biotechnology, Brock University, “Molecular Dynamics Simulations of Natural and Synthetic Ligands of a-Tocopherol Transfer Protein.” Abstract…

 

Braden Coles, Department of Chemistry and Centre for Biotechnology, Brock University, “Generating an analytic form for the electron-nuclear and electron-electron distance distributions for hydrogen, helium and beryllium” Abstract…

images/day-thumb.jpg Mary Beth Day, Department of Chemistry, Hamilton College, “Global Search for Minimum Energy (H20)nClusters, n=3-5Abstract…

images/dickson-thumb.jpg Russell J. Dickson, Department of Chemistry, Brock University, “Pattern recognition in high-dimensional space as applied to protein structure elucidation.” Abstract…

images/dunn-thumb.jpg Meghan Dunn, Departmen t of Chemistry, Hamilton College,“Thermodynamics of forming water clusters at various temperatures and pressures using G2, G3, CBS-QB3, CBS-APNO model chemistries; Implications for Atmospheric Chemistry.” Abstract…

images/evans-thumb.jpg Timothy M. Evans, Department of Chemistry, Hamilton College, “Structures of Carbonyl Sulfide(OCS)-Water Cluster Complexes and Water Cluster Catalysis of Atmospheric OCS Reactions.” Abstract…

images/felder-thumb.jpg Sarah E. Felder, Department of Chemistry, Hamilton College, “Obtaining Experimental Results from Computer Designed Anti-Breast Cancer Drugs.” Abstract…

images/furey-thumb.jpgChris Furey, Department of Physical Science, Rhode Island College, “High-level ab initio evaluations of interaction energies in first transition-metal complexes; Can we increase accuracy without increasing cost?.” Abstract…

images/george-thumb.jpg Matroner M. George, Department of Chemistry, Hamilton College, “CAP-DNA Complex Binding Energies.” Abstract…

images/ghenoiu-thumb.jpg Cristina Ghenoiu, Department of Chemistry, Mount Holyoke College, “Generating Ground and Excited Vibrational Energies for H3O+ using Correlation Function Monte Carlo.” Abstract…

images/gillis-thumb.jpg Amber Gillis, Department of Chemistry, Hamilton College, “Inhibition of biological compounds directed at drug design.” Abstract…

images/griffith-thumb.jpg Daniel Griffith, Department of Chemistry, Hamilton College, “Determination of pK, Values with PBE1PBE Density Functional Theory.” Abstract…

images/hanoian-thumb.jpg Philip J. Hanoian, Department of Chemistry, Hamilton College, “Mutagenesis of Cocaine Catalytic Antibody 15A10 For Improved Binding to Cocaine Transisition State Analog.” Abstract…

images/hartt-thumb.jpg Gregory M. Hartt, Department of Chemistry, Hamilton College,  “Computational Study of Carbon Disulfide Oxidation with the Hydroxyl Radical and Water Monomer.” Abstract…

images/holdredge-thumb.jpg Philip T. Holdredge, Department of Chemistry, Hamilton College, “Structural Analysis of Dimethyl Sulfide and (H2O)n for n=1-4.” Abstract…

images/huang-thumb.jpg Chenyan Huang, Department of Chemistry, Hamilton College, “The Free Energy of Solvation for Ions Calculating by Thermodynamic Cycles.” Abstract…

images/lexa-thumb.jpg Katrina Lexa, Department of Chemistry, Hamilton College, “Finding Energy Minima for a Breast Cancer Inhibiting Peptide derived from AFP.” Abstract…

images/macaluso-thumb.jpgMaximilian Macaluso, Department of Chemistry, Hobart and William Smith Colleges, “Quantum Mechanic Studies of Simple and Ten-Membered Enediynes.” Abstract…

images/michael-thumb.jpg Heather Michael, Department of Chemistry, Hamilton  College, “Conformational Analysis of an AFP-Derived Cyclic Peptide: cEQ.” Abstract…

images/nguyen-thumb.jpgKathleen Nguyen, Department of Chemistry, Connecticut College, “Fast-Forwarding Evolution by Computational Design.” Abstract…

images/nuezthumb.jpg Betsy Nuez, Department of Chemistry,
Hobart and William Smith Colleges, “Annulation and Annulenes.” Abstract…

images/pan-thumb.jpg Patricia W. Pan, Department of Chemistry, Brock University, “Tools to quantatively identify and to characterize the geometric differences of conformations generated in molecular dynamics simulations.” Abstract…

images/partyka-thumb Kinga Partyka, Department of Chemistry, The College of Wooster, “Computational Study of Carbon Monoxide Oxidation on Platinum and Ruthenium.” Abstract…

images/phillips-thumb.jpg Ashley K. Phillips, Department of Chemistry, Westminster College, “Simulations of a charge transfer transition in a nano-confined solvent.” Abstract…

images/pickard-thumb.jpg Frank Pickard, Department of Chemistry, Hamilton College, “The Enediyne Anticancer Antibiotics: A Study of the Bergmean Cyclization Energy Barriers of Esperamicin A1 Using ONIOM DFT/MM Methods.” Abstract…

images/thompson-thumb.jpg Matthew Thompson, Department of Chemistry, St. Lawrence University, “Computer Simulations of Smectite Clay Minerals.” Abstract…

images/tomb-thumb.jpg Daniel B. Tomb, Department of Chemistry, Hamilton College, “A Computational Study of the Thermodynamic and Kinetic Effects of Water Clusters on Hydrogen Sulfide in the Atmosphere.” Abstract…

images/valentin.jpg Debbie Valentin, Department of Chemistry, Mount Holyoke College, “Effect of perovskite structure on proton binding sites and transisition states.” Abstract…

images/vinogradov-thumb.jpg I. Vinogradov, Department of Chemistry, University of Toronto, “Studying Reduced Rotamer Representation of a Collagen Triple Helix Model.” Abstract…

images/watson-thumb.jpgThomas Watson, Department of Physical Sciences, Rhode Island College, “Calibration DFT studies of metal centers in c-terminal src kinase; Understanding the role of metal clusters in oncogenic mechanisms.” Abstract…

images/whiting-thumb.jpg Bryan Whiting, Department of Chemistry, College of Wooster, “Models for CO Chemisorption on Alloys and Overlayers.” Abstract…

images/zimmerly-thumb.jpg Max Zimmerley, Department of Chemistry, Hobart and William Smith Colleges, “Heteroaromatic Substitution and Strain-Driven Effects of the Ene-diyne Bergman Cyclization. A Computational Investigation.” Abstract…