BioSimGrid: towards a worldwide repository for biomolecular simulations

Kaihsu Tai; Stuart Murdock; Bing Wu; Muan Hong Ng; Steven Johnston; Hans Fangohr; Simon J. Cox; Paul Jeffreys; Jonathan W. Essex; Mark S. P. Sansom

doi:10.1039/B411352G

BioSimGrid: towards a worldwide repository for biomolecular simulations†

Kaihsu Tai,*^a Stuart Murdock,^bc Bing Wu,^ad Muan Hong Ng,^c Steven Johnston,^c Hans Fangohr,^c Simon J. Cox,^c Paul Jeffreys,^d Jonathan W. Essex^b and Mark S. P. Sansom*^a

Author affiliations

* Corresponding authors

^a Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford, UK
E-mail: team@BioSimGrid.org
Web: Website: http://www.BioSimGrid.org/
Fax: +44 1865 275182

^b School of Chemistry, University of Southampton, Highfield, Southampton, UK

^c Southampton Regional e-Science Centre, University of Southampton, Building 25, Highfield, Southampton, UK

^d Oxford e-Science Centre, University of Oxford, 13 Banbury Road, Oxford, UK

Abstract

BioSimGrid is a database for biomolecular simulations, or, a ‘Protein Data Bank extended in time’ for molecular dynamics trajectories. We describe the implementation details: architecture, data schema, deposition, and analysis modules. We encourage the simulation community to explore BioSimGrid and work towards a common trajectory exchange format.

Organic & Biomolecular Chemistry

BioSimGrid: towards a worldwide repository for biomolecular simulations†

Abstract

Article information

Download Citation

Permissions

BioSimGrid: towards a worldwide repository for biomolecular simulations

Social activity

Search articles by author

Spotlight

Advertisements