The Fifth Midwest Undergraduate

Computational Chemistry

Consortium (MU3C)

Conference

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 H_nCCX and H_nCXC 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