|

Student Posters 2003

2nd MERCURY CONFERENCE IN
COMPUTATIONAL CHEMISTRY

STUDENT ABSTRACTS

July 30 – August 1, 2003

Gilbert Arbelaez, Department of Chemistry, Hobart
and William Smith Colleges, “Quantum Mechanical Analysis of the Effects of Aromaticity on the Rate
of Bergman Cyclization of Enediynes.” Abstract…

Nana Yaa Anima Baffour-Awuah, Chemistry
Department, Connecticut College, “Hula Twisting in Green Fluorescent Protein.” Abstract…

Matthew Benard, Department of Chemistry, St. Lawrence
University, “Molecular Dynamics Simulations of Quartz, Water and Merged Systems.” Abstract…

Pat Cassolato, Department of Chemistry and Centre for
Biotechnology, Brock University, “Structure of Human a-Tocopherol Transfer Protein As Predicted by
Comparative Protein Modelling.” Abstract…

Hilda Castillo, Department of Chemistry, Hobart and
William Smith Colleges, “Quantum Mechanical Studies of Enediyne Anticancer Warheard Drugs to
Determine the Influence of Tautomerization on Thermal Bergman Cyclization.” Abstract…

Gregory C. Dallinger, Department of
Chemistry, The College of Wooster, “Computational Study of the Oxidation of CO on the Pt(111)
Surface.” Abstract…

Mary Beth Day, Department of Chemistry, Hamilton
Colllege, “Thermodynamics for the formation and interconversion of (H20)8
clusters.” Abstract…

Heather DeBari, Department of Chemistry, Connecticut
College, “Structural Analysis of Tris(pyrazolyl)borate ligands.” Abstract…

Elizabeth Denning, Department of Chemistry, Juniata
College, “Analysis of Melittin Structures Using HyperChem.” Abstract…

Meghan Dunn, Departmen t of Chemistry, Hamilton
College,
“Finding Energy Minima for a Breast Cancer Inhibiting Peptide derived from AFP.” Abstract…

William C. Everett, Department of Chemistry, University of
North Carolina at Asheville, “Calculation of rearrangement and 1,2-HX elimination pathways of select
chloroflouropropanes and comparison of experimental and theoretical rate constants.” Abstract…

Jarrod B. French, Department of Chemistry, Brock
University, “A Comparative Molecular Field Analysis of a Rhodococcus erythropolis Enzyme of
Biocatalytic Importance: Elucidation of the Regions of Steric and Electrostatic Significance within
the Enzyme’s Active Site.” Abstract…

Mary Griffin, Department of Chemistry, Vassar College,
“The Effect of Cation Size on the Proton Conduction Mechanism in Perovskite Oxides.” Abstract…

Christy House, Department of Chemistry, Hamilton
College, “Comparison of Different Methods for the Determination of Energies of Deprotonation.” Abstract…

Yoonjung Huh, Department of Chemistry, Queen’s
University, “Chiral Discrimination in Liquid Crystal Phases of Elongated Molecules.” Abstract…

Saryu Jindal, Department of Chemistry, Mount Holyoke
College, “Unleashing the secrets of Proton Conduction by exploring the Binding sites and transition
states in BaTiO3.” Abstract…

Satoshi Kimura, Department of Chemistry, Juniata
College, “Solvated Electron.” Abstract…

Aleksandar Kolundzic, Department of
Chemistry and Centre for Biotechnology, Brock University, “Conformational Analysis of Model 8F5
Antibody CDR-Loops via Metropolis Monte Carlo Simulations.” Abstract…

Stephan A. Larrass, Department of Chemistry, Brock
University, “Automated Histogram Filtering for Energy and Geometry Optimization of Wavefunctions.”
Abstract…

Patrice Leahy, Department of Chemistry, SUNY at Stony Brook, “Computational
Analysis of Triclosan as an InhA inhibitor in Anti-TB Drug Discovery.” Abstract…

N.J. Max Macaluso, Department of Chemistry, Hobart and
William Smith Colleges, “Quantum Mechanical Studies of Enediyne Tautomers.” Abstract…

Danielle Massee, Department of Chemistry, Hamilton
College, “Recognition and Binding in the minor groove in DNA by Pyrrole Polyamides.” Abstract…

Sean McGovern, Department of Chemistry, Hamilton
College, “Comparison of Different Solvation Methods for the Determination of the Free Energy of
Solvation of Molecules and Ions.” Abstract…

Christopher McGuire, Department of Chemistry, University of North Carolina at Asheville,
“Elimination Pathways of 1-Propanol and Related Haloalcohols Studied by DFT and RRKM Methods.” Abstract…

Matthew Palascak, Department of Chemistry, Hamilton
College, “Determining the pKa of anilines.” Abstract…

Patricia Wang Pan, Department of Chemistry, Hamilton
College, “Thermodynamic properties of a small model protein.” Abstract…

Laurel Pegram, Department of Chemistry, Brock University, “Efficient generation
and characterization of low-energy folded states of a model protein: automated histogram filtering.”
Abstract…

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

Jon Prindiville, Department of Chemistry and Centre for Biotechnology, Brock
University, “Monte Carlo Simulations of Model Antibody Binding Sites: Assembled versus Isolated
Loops.” Abstract…

Megan Roppolo, Department of Chemistry, St. Lawrence
University, “METADISE Simulations of Various Quartz Surfaces.” Abstract…

Amrita Sarkar, Department of Chemistry and
Biochemistry, Middlebury College, “Protein Homology Models of Putative Carboxypeptidases in Borrelia
burgdorferi.” Abstract…

Rebecca Shepherd, Department of Chemistry, Hamilton
College, “Abstraction of Hydrogen after Bergman Cyclization of Benzannelated Enediynes with Ortho
Substituents.” Abstract…

Rebecca Splain, Department of Chemistry, Hobart and
William Smith Colleges, “Role of Tautomeric Effects in the Bergman Cyclization of Ten-Membered
Endiynes.” Abstract…

Hannah StellaLevinsohn, Department of
Chemistry, St. Lawrence University, “Monte Carlo Simulation of Aqueous Clay Minerals: Effect of
Tetrahedral Charge on Interfacial Structure.” Abstract…

Jeffrey Sullivan, Department of Chemistry, Hobart and
William Smith Colleges, “Quantum Mechanical Study of Heteroaromatic Enediynes.” Abstract…

Matthew Thompson, Department of Chemistry, St. Lawrence
University, “Computer Simulations of Aqueous Uranium Complexes.” Abstract…

Brian Wengerter, Department of Chemistry, College of the
Holy Cross, “Molecular Dynamics: Toward Modeling Coumarin 153 and Coumarin 314 Solvation at the
Air-Liquid Interface.” Abstract…

Max Zimmerley, Department of Chemistry, Hobart and
William Smith Colleges, “Quantum Mechanical Studies of Heteroaromatic Substitution Effects in
Enediynes.” Abstract…