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Student Posters 2005

MERCURY CONFERENCE ON COMPUTATIONAL CHEMISTRY

STUDENT ABSTRACTS

July 27 – July 29, 2005

 

images/mallodi-tmb.jpg Marco Allodi , Department of Chemistry, Hamilton College, “Computational Study of the OH Radical Addition to Isoprene” Abstract…

images/kalongi-tmb.jpg Kristen Alongi , Department of Chemistry, Hamilton College, “Extensive Exploration of the HO2···(H2O)n (n=1-2) Potential Energy Surface” Abstract…

images/oiayanru-tmb.jpg Iyore Ayanru , Department of Chemistry, Mount Holyoke College, “Copper and Nickel island growth on TiO2(110) Rutile Surface” Abstract…

images/abarrows-tmb.jpg Amy Barrows , Department of Chemistry, Hamilton College, “Generalized Born Molecular Dynamics and MMPBSA Analysis of the α Estrogen Receptor bound to Raloxifene, Tamoxifen and Estradiol” Abstract…

images/jdabrowski-tmb.jpg Jennifer Dabrowski , Department of Chemistry, SUNY ESF, “Computational Study of the Reaction Pathway of HOCH2CH200 with H02” Abstract…

images/rdonegan-tmb.jpg Ryan Donegan , Department of Chemistry, Marist College, “Qualitative Investigation of Copper Binding Sites in ATP7B Using a Computational Method for Metal-Binding Macromolecules” Abstract…

images/mdunn-tmb.jpg Meghan Dunn , Department of Chemistry, Hamilton College, “Modeling anharmonic frequencies of small water clusters to predict absorption and assist spectroscopic detection in the atmosphere” Abstract…

images/kfranczyk-tmb.jpg Kata Franczyk , Department of Chemistry, Connecticut College, “Photophysics and chromophore cavity analysis of green fluorescent protein.” Abstract…

images/mgeorge-tmb.jpg Matroner George , Department of Chemistry, Hamilton College, “Determination of relative and absolute pKa values for histidine in small peptides” Abstract…

images/tgopolang-tmb.jpg Tumelano Gopolang , Department of Chemistry, Hamilton College, “Substituent Effects on Enediyne Hydrogen Abstarction from Methanol and Methane” Abstract…

images/ahamilton-tmb.jpg Abigail Hamilton , Department of Chemistry, Mount Holyoke College, “Proton Conduction in Perovskites” Abstract…

images/dhamilton-tmb.jpg David Hamilton , Department of Chemistry, Hamilton College, “A CBS-QB3 Study of the Effects of Water Clusters on Carbon Disulfide” Abstract…

images/jhanson-tmb.jpg Jacob Hanson , Department of Chemistry, Kenyon College, “A Calculated Pathway for the Reaction of Lactide and Alumatrane” Abstract…

images/ghartt-tmb.jpg Greg Hartt , Department of Chemistry, Hamilton College, “Geometries, Energies, and Frequencies of Hydrated Carbon Disulfide Complexes” Abstract…

Hassan Hassan , Department of Chemistry, West Minster College, “Hydration of model DNA decamers” Abstract…

images/pherman-tmb.jpg Peri Herman , Department of Chemistry, West Minster College, “Computational Simulations of the Human Immunodeficiency Virus Rev-RRE Complex” Abstract…

images/pherman-tmb.jpg Thomas Jerant , Department of Chemistry, West Minster College, “Calculation of relative binding free energies for cyclin-dependent kinase 2 inhibitors” Abstract…

images/sjindal-tmb.jpg Sayru Jindal , Department of Chemistry, Mount Holyoke College, “Towards a quantum/classical distribution for use in aqueous proton transfer Monte Carlo simulations” Abstract…

images/klarkin-tmb.jpg Karilyn Larkin , Department of Chemistry, Hamilton College, “Analysis of the Affinity of Raloxifene and its derivatives to the α Estrogen Receptor Ligand Binding Domain” Abstract…

images/klexa-tmb.jpg Katrina Lexa , Department of Chemistry, Hamilton College, “Conformational Analysis of Peptides: A Comparison of Methods” Abstract…

images/nmanongi-tmb.jpg Ngoda Manongi , Department of Chemistry, Hamilton College, “A computational study of the formation of N2 (H2O)n clusters in the Atmosphere.” Abstract…

images/cmbofana-tmb.jpg Curren Mbofana , Department of Chemistry, Connecticut College, “Computational analysis of the effect the methyl-coenzyme-M reductase protein matrix and nickel coordination number have on the non-planar deformations of coenzyme F430.” Abstract…

images/jmcconne-tmb.jpg James McConnell , Department of Chemistry, Hamilton College, “Heme Induced Dehalogenation of Halo-phenols” Abstract…

images/nmccrate-tmb.jpg Nina McCrate , Division of Science, Truman State University, “Molecular Dynamics Simulations of Human tRNALys,3 UUU” Abstract…

images/gniziale-tmb.jpg Gregory Nizialek , Department of Chemistry, Hamilton College, “High Level Theory Calculations to determine deprotonation energies for simple molecules.” Abstract…

images/ppan-tmb.jpg Patricia Pan , Department of Chemistry, Brock University, “Local Structural Flexibilities for a Model Protein near Thermodynamic Transition Temperatures” Abstract…

images/fpickard-tmb.jpg Frank C. Pickard IV , Department of Chemistry, Hamilton College, “Methodology Development for the Study of Bergman Cyclization in Enediyne Anticancer Antibiotics ” Abstract…

images/jpienko-tmb.jpg Jared Pienkos , Department of Chemistry, Hamilton College, “Conformer Search for HO2-(H2O)n Complexes n=3” Abstract…

images/ppradhan-tmb.jpg Pragyan Pradhan , Department of Chemistry, Hamilton College, “Exotic atmospheres: CO2 clusters in planetary atmospheres” Abstract…

images/jrosenberg-tmb.jpg Justin Rosenberg , Department of Chemistry, Connecticut College, “A Combined Homology/Conformation Searching Approach to Modeling the Large Scale Domain Movements Observed in Firefly luciferase” Abstract…

images/asalisbu-tmb.jpg Amanda Salisburg , Department of Chemistry, Hamilton College, “Using Low Energy Conformers to Create Families for Designing a Pharmacore” Abstract…

images/rsandberg-tmb.jpg Rory Sandberg , Department of Chemistry, West Minster College, “Langevin simulations of solvation dynamics in nanometer-sized cavities” Abstract…

images/esavage-tmb.jpg Evan Savage , Department of Chemistry, Hamilton College, “Methyltrichlorosilane Pyrolysis: A Study of the Bimolecular Decomposition of Methyltrichlorsilane and the Formation of Silicon Carbide” Abstract…

images/cscott-tmb.jpg Caitlin Scott , Department of Chemistry, Mount Holyoke College, “Modeling diffusion of solvent molecules near proteins” Abstract…

images/dshai-tmb.jpg Daniel Shai , Department of Chemistry, The College of Wooster, “A Perturbative Model for CO Chemisorption on Metals and Alloys: Enhancing the d-band model” Abstract…

images/bsitzmann-tmb.jpg Bryan Sitzmann , Division of Science, Truman State University, “Molecular Dynamics Simulations of Escherichia Coli tRNAPhe” Abstract…

Allie Smith , Department of Chemistry, Connecticut College, “Why Does asCP Display Kindling Behavior?” Abstract…

images/mspulak-tmb.jpg Mary Spulak , Department of Chemistry, Loyola University New Orleans, “Using Computational Methods to Investigate Hydrogen Bonds in 3-Cyano-N-methylpyridinium Halides” Abstract…

images/dtomb-tmb.jpg Daniel Tomb , Department of Chemistry, Hamilton College, “A Computational Study of the Hydrated Sulfur Complex H2S(H2O)n for n=1-4 waters with the Gaussian-3 and Complete Basis Set-QB3 Model Chemistries” Abstract…

images/mverlade-tmb.jpg Marissa Verlade , Department of Chemistry, Connecticut College, “Fast-forwarding Nidogen/GFP evolution by computational design” Abstract…

images/pvrbik-tmb.jpg Paul Vrbik , Department of Chemistry, Brock University, “Determining the exact α-polarizability of hydrogen molecule using quantum Monte Carlo” Abstract…

images/twatson-tmb.jpg Thomas Watson , Department of Chemistry, Rhode Island College, “The MP2 Basis Set Limit for the Hydrogen Fluoride and the Water Dimers” Abstract…

images/aweber-tmb.jpg Andrew Weber , Department of Chemistry, Connecticut College, “Homology modeling of Cdk4 with the T-loop in both the in and out conformations” Abstract…