Collaborative Research: NMI Deployment \(CHE): GridChem: Cyberinfrastructure for Computational Chemistry

  • Connolly, John (PI)
  • Kucera, Barbara (CoI)

Grants and Contracts Details


The term "cyberinfrastructure" now describes the varied computational resources and services, both interconnected and distributed, supporting scientific and engineering research. Great progress has been made in developing the necessary cyberinfrastructure for large-scale science and engineering projects. However, a larger research community with smaller, individual projects does not currently enjoy convenient access to the cyberinfrastructure. We now stand at a point in time at which cyberinfrastructure has matured sufficiently to allow economical integration and deployment to a larger, more diverse research community. In this proposal we describe a plan to do exactly that for the computational chemistry community - a very large community dominated by individual investigators and small groups - that has been making use of significant amounts of NSF funded resources for many years representing one of the largest components in the job mix of all supercomputer centers. This is because of the importance of computational chemistry to the fundamentals of materials science and biology as well as chemistry. Any branch of research which depends on the understanding of molecular structure and function is going to benefit from having access to adequate computational resources. The computational chemistry community, ranging from theorists to experimentalists, has a growing need for computational resources. The opportunity exists to enhance the cyberinfrastructure with an easy-to-use interface that lowers the barrier to use far beyond anything imagined to date and provides that interface to the entire community. This project leverages the many efforts supported by the NSF and other agencies that built the cyberinfrastructure to now allow us to deliver service to a research community via a desktop environment coupled to grid computing.
Effective start/end date10/1/049/30/09


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