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posted November 20, 2013
Last weekend, MSI staff members participated in the College of Science and Engineering’s 2013 Math and Science Family Fun Fair. The Fair was held on Saturday, November 16 in Coffman Memorial Union. This annual event is designed for young people to learn about science, technology, engineering, and math in a fun and interesting way. About 4,000 visitors attended this year.
Staff at the MSI exhibit helped visitors make models of methane and sodium chloride, using toothpicks, gumdrops, and marshmallows. Visitors could also see a movie of work done at MSI and a 3D visualization of computational molecular modeling. The MSI team gave away over 1,000 molecule kits and the exhibit was busy the entire day.
MSI people working at the exhibit included:
Nancy Rowe (organizer for MSI exhibit)
Additional assistance from:
posted on November 19, 2013
Assistant Professor Connie Lu (Chemistry) is featured in a new online publication by the American Chemical Society that highlights recent achievements by young researchers in the field of synthetic inorganic chemistry. The issue is available on the ACS Publications website.
Professor Lu and her research group use MSI as part of their investigations into first-row transition metals, with the ultimate goal of making cheap and sustainable catalysts. They perform density functional theory and ab initio CASSCF (complete active space self-consistent field) calculations to support experimental work. Some of this work using MSI is featured in the papers linked from the ACS publication.
posted on November 11, 2013
FoxNews.com recently published a story about children with a rare skin disorder, epidermolysis bullosa (EB). People affected with this condition have very fragile skin that blisters or breaks easily. EB is painful, disfiguring, and can cause a shorted lifespan. It is a result of genetic mutations that block the body’s ability to make collagen, which is responsible for holding the layers of the skin together.
MSI Principal Investigator Jakub Tolar, Director of the Stem Cell Institute and an associate professor in the pediatrics department of the University of Minnesota Medical School, is quoted in the FoxNews.com story. Professor Tolar uses MSI resources for his research into EB, especially the mechanisms of the pain and itching associated with it.
posted on November 7, 2013
Professor John Gulliver (Civil Engineering, St. Anthony Falls Laboratory, and Institute on the Environment Resident Fellow) was recently profiled on the Institute for the Environment’s “Eye on Earth” blog. The blog post highlights Professor Gulliver’s work studying stormwater runoff.
Professor Gulliver is an expert on a number of issues related to water. He and his research group use MSI resources to study how hydraulic structures, such as dams and reservoirs, affect the concentration of gases in the water that flows around and over them. The turbulent flow from the spillways in these structures results in a higher percentage of dissolved gases in the water, which affects the fish population. The Gulliver group uses HPC resources to model the turbulent flow.
posted on November 1, 2013
The 2013 Nobel Prize for Chemistry, awarded in October 2013, recognized accomplishments in computational chemistry by Martin Karplus, Michel Levitt, and Arieh Warshel. These three chemists are credited with the development of multiscale models to complex chemical systems.
Professor Jiali Gao, who is an MSI Fellow, is mentioned in the Nobel Committee’s background materials in the award documentation. The scientific background document states that “the work behind this year’s Nobel Prize has been the starting point for both further theoretical developments of more accurate models and applied studies. Important contributions have been given not only by this year’s laureates, but also by many others” including Professor Gao. The documentation cites an article by Professor Gao that appeared in the book Reviews in Computational Chemistry (“Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials,” J Gao, in Reviews in Computational Chemistry, Eds KB Lipkowitz and DB Boyd, VCH Publishers, New York, 1995, 7:119-185).
Professor Gao has been an MSI Principal Investigator and Fellow since 1999. He uses MSI for several projects related to the computer simulation of chemical and biochemical interactions. During 2013, these projects have included:
- Molecular dynamics simulations of enzymatic reactions
- Development of the explicit polarization (X-Pol) potential as a next-generation and quantal force field for biomolecular and materials simulations
- Developing a simulation system to understand protein diffusion processes in a cellular environment
- Developing novel computational techniques including mixed molecular orbital and valence bond (MOVB) and block-localized density functional theory (BLDFT) and applications to modeling solvent effects on SN2 reactions and the choice of geometrical and energy-gap solvent reaction coordinates in potential of mean force calculations