ITR: Development of a Web-based Grid-Computing Environment for Research and Education in Computational Science and Engineering

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Professors Thanh Truong, Thomas Cheatham, and Charles Wight of the University of Utah and James Lewis of Brigham Young University are supported by the Division of Chemistry under the Information Technology Research program. This team will develop a web-based grid-computing environment (Computational Science and Engineering Online) for both research and education. This web-based laboratory without walls will be made available to the general public as well. This facility will enable the use of chemistry and materials science software on various high-performance computing platforms, and allow for distribution of the results depending upon constraints determined by the user and the software products. Applications include multi-scale modeling of complex reaction systems, accurate modeling of biological and macromolecular systems, and material property simulations.This effort seeks to construct a web-based collaboratory that facilitates the selection, data input, and use of a wide range of theoretical and computational methods for designing and understanding molecules and materials. By its broad accessibility, the Computational Science and Engineering Online laboratory will enhance research productivity, facilitate multi-disciplinary research, and promote interdisciplinary collaborations. Regular workshops combined with an educational layer to the collaboratory will bring state-of-the-art research tools to both undergraduate and graduate education.