With this award from the Major Research Instrumentation Program, Professor Preston Moore from University of the Sciences in Philadelphia and colleagues Michael Bruist, Randy Zauhar, Vojislava Pophristic and Zhijun Li will acquire a high performance CPU-GPU computer cluster. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) coarse grain molecular dynamics models to investigate complex interfacial systems such as solid/liquid interface and protein/lipid systems; (b) methodology and parameters for the prediction of arylamide foldamer structure to aid the design of foldamers; (c) molecular database and web accessible interface for computer aided drug design (CADD); (d) homology modeling of membrane proteins with low sequence identity; and (e) noncanonical base pairs in RNA loops and the role of conformational changes in protein-DNA complexes.
Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate and graduate students as well as faculty training them in computational chemistry methodology with a modern computer system. Collaborations with local industries such as Y-Carbon will enhance the manufacturing of nanomaterials by design, which is essential to improving the U.S. manufacturing base of advanced materials. In addition, outreach programs for Philadelphia high schools and the community, which is predominately composed of underrepresented groups, will also use the cluster.
