A global resource for computational chemistry
Rzepa, Henry S
Stewart, James JP
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Murray-Rust, P., Rzepa, H. S., Stewart, J. J., & Zhang, Y. (2004). A global resource for computational chemistry. http://www.dspace.cam.ac.uk/handle/1810/740
A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250K compounds from the NCI database and to make the results searchable by structures and properties. The IUPAC/NIST INChI specification and algorithm has been used to index the structures and enforce integrity during computation. A number of novel features of the PM5 hamiltonian were identified as a result of the high-throughput approach. The system and the data can be redistributed and re-used and promote the value of computed data as a primary chemical resource.
Computational Chemistry, MOPAC, Semi-empirical MO, NCI dataset
This record's URL: http://www.dspace.cam.ac.uk/handle/1810/740