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.
O. Ayanru, Department of Chemistry, Mount Holyoke College, “Towards metal island growth on Titania: Understanding Copper and Nickel binding properties” Abstract…
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…
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…
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…
Mary Beth Day, Department of Chemistry, Hamilton College, “Global Search for Minimum Energy (H20)nClusters, n=3-5” Abstract…
Russell J. Dickson, Department of Chemistry, Brock University, “Pattern recognition in high-dimensional space as applied to protein structure elucidation.” Abstract…
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…
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…
Sarah E. Felder, Department of Chemistry, Hamilton College, “Obtaining Experimental Results from Computer Designed Anti-Breast Cancer Drugs.” Abstract…
Chris 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…
Matroner M. George, Department of Chemistry, Hamilton College, “CAP-DNA Complex Binding Energies.” Abstract…
Cristina Ghenoiu, Department of Chemistry, Mount Holyoke College, “Generating Ground and Excited Vibrational Energies for H3O+ using Correlation Function Monte Carlo.” Abstract…
Amber Gillis, Department of Chemistry, Hamilton College, “Inhibition of biological compounds directed at drug design.” Abstract…
Daniel Griffith, Department of Chemistry, Hamilton College, “Determination of pK, Values with PBE1PBE Density Functional Theory.” Abstract…
Philip J. Hanoian, Department of Chemistry, Hamilton College, “Mutagenesis of Cocaine Catalytic Antibody 15A10 For Improved Binding to Cocaine Transisition State Analog.” Abstract…
Gregory M. Hartt, Department of Chemistry, Hamilton College, “Computational Study of Carbon Disulfide Oxidation with the Hydroxyl Radical and Water Monomer.” Abstract…
Philip T. Holdredge, Department of Chemistry, Hamilton College, “Structural Analysis of Dimethyl Sulfide and (H2O)n for n=1-4.” Abstract…
Chenyan Huang, Department of Chemistry, Hamilton College, “The Free Energy of Solvation for Ions Calculating by Thermodynamic Cycles.” Abstract…
Katrina Lexa, Department of Chemistry, Hamilton College, “Finding Energy Minima for a Breast Cancer Inhibiting Peptide derived from AFP.” Abstract…
Maximilian Macaluso, Department of Chemistry, Hobart and William Smith Colleges, “Quantum Mechanic Studies of Simple and Ten-Membered Enediynes.” Abstract…
Heather Michael, Department of Chemistry, Hamilton College, “Conformational Analysis of an AFP-Derived Cyclic Peptide: cEQ.” Abstract…
Kathleen Nguyen, Department of Chemistry, Connecticut College, “Fast-Forwarding Evolution by Computational Design.” Abstract…
Betsy Nuez, Department of Chemistry,
Hobart and William Smith Colleges, “Annulation and Annulenes.” Abstract…
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…
Kinga Partyka, Department of Chemistry, The College of Wooster, “Computational Study of Carbon Monoxide Oxidation on Platinum and Ruthenium.” Abstract…
Ashley K. Phillips, Department of Chemistry, Westminster College, “Simulations of a charge transfer transition in a nano-confined solvent.” Abstract…
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…
Matthew Thompson, Department of Chemistry, St. Lawrence University, “Computer Simulations of Smectite Clay Minerals.” Abstract…
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…
Debbie Valentin, Department of Chemistry, Mount Holyoke College, “Effect of perovskite structure on proton binding sites and transisition states.” Abstract…
I. Vinogradov, Department of Chemistry, University of Toronto, “Studying Reduced Rotamer Representation of a Collagen Triple Helix Model.” Abstract…
Thomas 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…
Bryan Whiting, Department of Chemistry, College of Wooster, “Models for CO Chemisorption on Alloys and Overlayers.” Abstract…
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…