Open computing grid for molecular science and engineering.
Grid is an emerging infrastructure for distributed computing that provides secure and scalable mechanisms for discovering and accessing remote software and data resources. Applications built on this infrastructure have great potential for addressing and solving large scale chemical, pharmaceutical, and material science problems. The article describes the concept behind grid computing and will present the OpenMolGRID system that is an open computing grid for molecular science and engineering. This system provides grid enabled components, such as a data warehouse for chemical data, software for building QSPR/QSAR models, and molecular engineering tools for generating compounds with predefined chemical properties or biological activities. The article also provides an overview about the availability of chemical applications in the grid.
Sild
Sulev
S
Department of Chemistry, University of Tartu, Tartu, Jakobi 2, 51014 Estonia. sulev.sild@ut.ee
Maran
Uko
U
Lomaka
Andre
A
Karelson
Mati
M