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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
posted on November 1, 2013
On Wednesday, November 6, from 04:00 - 15:00, MSI Staff will perform scheduled maintenance and upgrades to the network and various systems.
During this maintenance period, we will be performing the following updates:
- Network firmware updates and modifications will be performed affecting external connectivity for up to 1 hour.
- Infrastructure services (LDAP, MSI website, email, license servers, etc) will be restarted.
- Servers hosting websites and databases will be restarted.
- Galaxy, NX servers, GPUT, SAS, Timelogic decypher servers will be restarted.
- Torque/moab server for the lab queue will be replaced.
- Lab scratch space (/scratch1, /scratch2, etc) moved to a new fileserver.
- Koronis system will be unavailable for a PBSpro upgrade
Systems status is always available on our Status page.
If you have any questions, please email firstname.lastname@example.org.
posted on October 29, 2013
Professor Chris Macosko (Chemical Engineering and Materials Science) is a co-leader of a multidisciplinary team researching how to create strong, durable composite materials that are cost-efficient to manufacture. Professor Macosko, an expert in polymers, has been working with Professor Andreas Stein (Chemistry) on a project funded by Artiman Ventures, a Palo Alto venture-capital company that is interested in new techniques for making these materials. The group has developed a technology that involves graphene nanoparticles; this technology has a patent pending through the University of Minnesota and was recently licensed by Adama Materials through the U’s Office for Technology Commercialization. This is the first research sponsored by Minnesota Innovation Partnerships (MN-IP) to have a license deal finalized. An article about this research and how MN-IP helps support the development of new technologies can be found on the OVPR’s Business blog.
Professor Macosko uses MSI resources to process and analyze three-dimensional images of multiphase polymer microstructures.
posted October 28, 2013
The Great Lakes Consortium for Petascale Computation (GLCPC) has announced their Call for Proposals for annual allocations on the Blue Waters HPC system.
The GLCPC is a collaboration among colleges, universities, national research laboratories, and other educational institutions. It has been allocated 3.5 million node hours (equivalent to ~ 50 million core hours) annually on the Blue Waters supercomputer as part of the Blue Waters project. University of Minnesota faculty are eligible to apply.
The deadline for proposals is November 18, 2013. The review process is expected to be completed by early January 2014. The allocations will be available beginning April 1, 2014 and will expire one year after the time of the award.
Complete information about proposal requirements and application instructions can be found on the GLCPC website.
posted on October 17, 2013
MSI PI Assistant Professor Anna Tischler (Microbiology) has received a New Innovator Award from the National Institutes of Health. This award is presented to young researchers who received their terminal degree fewer than 10 years prior to the award. Professor Tischler’s proposal was called “High-throughput Identification of Mycobacterium tuberculosis Persistence Mechanisms.” She uses software available at MSI as part of her research into how M. tuberculosis avoids host immune responses.
More information can be found on the Medical School’s Health Talk blog.