BioSimGrid: towards a worldwide repository for biomolecular simulations.

作者信息

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

机构信息

Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK.

出版信息

Org Biomol Chem. 2004 Nov 21;2(22):3219-21. doi: 10.1039/b411352g. Epub 2004 Sep 22.

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.