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

New York University, New York NY

Investigators

Abstract

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.