e-Science logo
About NeSC
e-Science Institute
e-Science Hub
e-Science Events
Presentations & Lectures
Technical Papers
Global Grid Links
UK e-Science Centres
UK e-Science Teams
Career Opportunities
Bibliographic Database


Molecular Informatics Standards for the Grid


We are developing a computational framework based on a meta-description for chemistry (Chemical Markup Language, CML) in a peer-to-peer environment enabling researchers to store and access massive amounts of molecular information on computational grids. This e-science project envisions an information GRID for molecular sciences - researchers can store molecular structures and associated data in a consistent format and access information via navigation and search tools on the web. The software will catalyse ‘publication at source’ making available to researchers worldwide, open source software and molecular data on an unprecedented scale. The corollary is the worldwide availability of MP3 files for music. As part of this vision, we wish to apply to the DTI Cambridge E-science Centre for funds to support a post doctoral scientist for three years to develop XML ‘wrappers’ for common computational chemistry codes such that they conform to a standard data format for use on this peer-to-peer network. This will enable the distributed computation, access and archiving of significant amounts of computational chemistry data.

Maturity: Initial Research
Region: UK
Type: Centre Industrial
Grant Value: £282,964.00
Start Date: Not specified
End Date: Not specified
Project Status: funded
Funding Agency: Core

Project Members
Prof Robert Glen

Collaborating Organisations
University of Cambridge

Component(s) Project Develops
Domain/ Task Ontologies and Metadata

Application Area(s) associated with Project
Engineering & Physical


Last Updated: 22 Jun 12 11:02
This is an archived website, preserved and hosted by the School of Physics and Astronomy at the University of Edinburgh. The School of Physics and Astronomy takes no responsibility for the content, accuracy or freshness of this website. Please email webmaster [at] ph [dot] ed [dot] ac [dot] uk for enquiries about this archive.