Published Date:January 6, 2010
A team at Temple University's Institute for Computational Molecular Science led by Axel Kohlmeyer is harnessing the GPUs in NCSA's Lincoln cluster to model surfactants, which are used in common household products like detergents and shampoo. Researchers are also exploring another class of surfactants as a way of controlling the delivery of drugs in the body and improving their impact.
Published Date: January 6, 2010
Published Date:November 4, 2009
The final report on the April 2009 workshop Path to Petascale: Adapting GEO/CHEM/ASTRO Applications for Accelerators and Accelerator Clusters is now available online.
Published Date: November 4, 2009
Published Date:July 27, 2009
Researchers at Stanford University and NCSA rewrote the GAMESS molecular design program to use graphics processing units (GPUs) to calculate the structures of molecules ranging from the 24-atom caffeine molecule to the 453-atom olestra molecule, speeding processing by 650 times.
Published Date: July 27, 2009
Published Date:July 15, 2009
In the March 2009 online issue of the Journal of Chemical Theory and Computation, Stanford researcher Todd Martínez and graduate student Ivan S. Ufimtsev announced they had rewritten algorithms to run on a graphical processing unit (GPU) rather than the central processing unit (CPU) of a traditional desktop computer. The revamped algorithms calculated the structures of test molecules up to 650 times faster than the molecular design program called GAMESS running on a computer's CPU.
Published Date: July 15, 2009
Published Date:July 1, 2009
Effective July 1, 2009, Michael Klein has joined the College of Science and Technology at Temple University as professor of chemistry and founding director of the Institute for Computational Molecular Science (ICMS). Chemists, biochemists, physicists and computer scientists in the interdisciplinary ICMS will use state-of-the art computer simulations to model quantum and classical molecular behaviors. Klein previously was at the University of Pennsylvania.
Published Date: July 1, 2009