Researchers at the University of California, San Diego's San Diego Supercomputer Center (SDSC) have developed software that expands the types of multi-scale mixed quantum and molecular mechanical (QM/MM) simulations of complex chemical systems that scientists can use to design new drugs and better chemicals. The researchers say multi-scale QM/MM computational methods are crucial to advancing the understanding and solution to problems in the chemical sciences. "Our software enables QM/MM simulations with a variety of advanced quantum mechanical models, and by integrating it with the popular AMBER molecular simulation package, which is used by hundreds of academic and industrial research labs, we can reach a very large user base," says SDSC researcher Andreas W. Goetz. In QM/MM simulations, an accurate but computationally complex quantum mechanical model is used to identify important features of the electronic structure of a chemically relevant region. The researchers relied on SDSC's Trestles and Gordon supercomputers to run many tests to validate the software in various stages. To read further, please visit http://ucsdnews.ucsd.edu/pressrelease/sdsc_team_develops_multi_scale_simulation_software_for_chemistry_research.