The Fifth Midwest Undergraduate

Computational Chemistry

Consortium  (MU3C)



11-13 July 2005

Minneapolis, Minnesota










Monday 11 June 2005         


8:45 Brent Krueger, Hope College

Welcome to the Fifth MU3C Conference


9:00 Chris Cramer, University of Minnesota

Introduction, Tour of Facilities


10:00 Brianna Kujala, Macalester College

Computational Studies of the Atmospheric Impact of Cycloalkene Ozonolysis


10:20 Darren VanBeek, Hope College

Development of a Combined Molecular Dynamics (MD) and Fluorescence-detected Resonance Energy Transfer (FRET) Method for Structural Biology


10:40 Break


11:00 Nina McCrate and Bryan Sitzmann, Truman State University

Molecular Dynamics Simulations of tRNA with Modified Bases


11:30 Peri Herman, Truman State University

Simulations of the Human Immunodeficiency Virus Rev-RRE Complex


11:50 Jennifer McGinnis, Truman State University

Effects of 3 Dangling Nucleotides on the Stability of Small Interfering RNA


12:10 Lunch


1:40 Julian Peters, Grinnell College

Optimizing Extraction of Ethyl Benzene from Polyethyleneglycol using Supercritical Carbon Dioxide, A Monte Carlo Study.


2:00 Andrew Berke, Grand Valley State University

Classical Trajectory Modeling of the Photodissociation of the Linear Argon-Iodine Complex    





Tuesday 12 July 2005          


9:00 Julia Stanfield, Macalester College

Probing the Hyperconjugative Captodative Effect by Quantum Chemistry


9:20 Katie Hinkle, Hope College

Analysis of Domain Flexibility in Fluorescently Tagged Fusion Proteins Using Molecular Dynamics Simulations


9:40 Robert Pedersen, Grinnell College

Molecular Simulations of DNA Hybridization and Melting Using a Coarse-grained Model


10:00 Break


10:15 Ashley Jay, Kelly Daniel, Rebecca Hanania & Jennifer Serniak, Truman State University

Computational Studies on the Destruction of Chemical Warfare Agent VX and Related Compounds


11:00 Break


11:10 Mike Poublon, Hope College

Building and Maintaining Cluster Computers for Use in Computational Chemistry


11:30 Eddie Gorr, Gustavus Adolphus College

Computational Analysis of Small Proteins using a Revised Web – AMBER Interface


11:50 Lunch


1:00 Chris Cramer, Don Truhlar, Ilja Siepmann,

and Darrin York, University of Minnesota

Ongoing Research at the University of Minnesota





Wednesday 13 July 2005    


9:00 Dorisa Zemirah, Jayme Dahlin, Carleton College

CO2 Diffusion in All Silica Zeolites


9:20 Disan Davis,

Using Atomistic Simulations to Study CO2 in Zeolites


9:40 John Davisson, Hope College       

Ab Initio Computation of Quartic Molecular Potential Energy Surfaces and Vibrational Energy Levels


10:00 Break


10:20 Chris Meeusen, Hope College

A Hybrid Molecular Dynamics and Quantum Mechanics Method for Simulating Solvation Dynamics


10:40 Mike Kamrath, Gutavus Adolphus College

A Computaional and Spectroscopic Approach to Unraveling Protein Structure


11:00 Benjamin VanKuiken, Hope College

Coupled Cluster Characterization of the Interstellar Molecules HnCCX and HnCXC Where X = N and P









Monday evening dinner with entire group

Tuesday evening dinner informally


MU3C executive committee meeting Monday 3-5

MU3C full faculty meeting Tuesday 3-5