2004, English, Article, Journal or magazine article edition: A global resource for computational chemistry Murray-Rust, Peter; Rzepa, Henry S; Stewart, James J P; ...

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Bookmark: http://trove.nla.gov.au/version/1836
Physical Description
  • 484864 bytes, application/​msword
  • Preprint
Published
  • 2004-09-30T07:34:19Z
Language
  • English

Edition details

Title
  • A global resource for computational chemistry
Author
  • Murray-Rust, Peter
  • Rzepa, Henry S
  • Stewart, James J P
  • Zhang, Yong
Published
  • 2004-09-30T07:34:19Z
Physical Description
  • 484864 bytes, application/​msword
  • Preprint
Subjects
Notes
  • Describes the creation and curation of the ca 200,000 molecules and calculations deposited in this collection (WWMM)This article has been submitted to the Journal Of Molecular Modeling (Springer) which allows self-archiving of preprints (but not postprints) - ROMEO-yellow
  • 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.
  • DTI/​eScience program
Language
  • English
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