Acquisition of Large-scale Parallel Computational Resources for Biological and Materials Modeling

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With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at New York University will acquire large-scale parallel computational resources for biological and materials modeling. This equipment will enhance research in a number of areas including a) the application of novel conformational sampling tools to protein structure prediction; b) modeling of DNA polymerase mechanisms; c) studies of metalloenzyme mechanisms; d) analysis of protein-ligand binding; e) accurate treatment of hydrogen-bond dynamics in supramolecular complexes; f) materials design for proton-exchange membranes; g) computationally aided design of novel RNAs; and h) development of linear scaling electronic structure algorithms. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.