Development of chemistry portal for grid-enabled molecular science

摘要

We present a description of our ongoing efforts to develop a chemistry grid portal by utilizing core grid technologies for computational chemistry and molecular science applications. The portal aims to provide the Australian computational chemistry and molecular science community a uniform and integrated user interface for scientists to access and execute distributed applications through a conventional Web browser. The portal will become a complete molecular science e-research platform from user management, to experiment composition and preparation, execution over grid resources, and finally results analysis and visualization. The requirements for the portal, its architecture and design are discussed, along with implementation details and case studies, and future directions of the project.