A global resource for computational chemistry | Zendy

Peter MurrayRust | Zendy; Henry S. Rzepa | Zendy; James J.P. Stewart | Zendy; Yongqing Zhang | Zendy

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A global resource for computational chemistry

Author(s) -

Peter MurrayRust,

Henry S. Rzepa,

James J.P. Stewart,

Yongqing Zhang

Publication year - 2005

Publication title -

journal of molecular modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.363

H-Index - 69

eISSN - 1610-2940

pISSN - 0948-5023

DOI - 10.1007/s00894-005-0278-1

Subject(s) - modular design , computation , computer science , nist , throughput , resource (disambiguation) , computational science , theoretical computer science , algorithm , programming language , telecommunications , computer network , natural language processing , wireless

A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250,000 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 reused and promote the value of computed data as a primary chemical resource.

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