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

犹他州大学的Thanh Truong、Thomas Cheatham和查尔斯·鬼魂教授以及杨百翰大学的James Lewis教授得到了信息技术研究计划下化学系的支持。该团队将为研究和教育开发一个基于网络的网格计算环境(在线计算科学和工程)。这个没有围墙的网络实验室也将向公众开放。这一设施将使化学和材料科学软件能够在各种高性能计算平台上使用，并允许根据用户和软件产品确定的限制来分配结果。应用包括复杂反应系统的多尺度建模，生物和大分子系统的精确建模，以及材料性质模拟。这项工作旨在构建一个基于Web的协作实验室，促进选择、数据输入和使用广泛的理论和计算方法来设计和理解分子和材料。通过其广泛的可访问性，计算科学和工程在线实验室将提高研究效率，促进多学科研究，并促进跨学科合作。合作实验室的定期研讨会与教育层相结合，将为本科生和研究生教育带来最先进的研究工具。

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.