title: BioSimGrid: towards a worldwide repository for biomolecular simulations.
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.
authors.affiliation: Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK. team@BioSimGrid.org
authors.forename: Kaihsu
authors.initials: K
authors.lastname: Tai
authors.forename: Stuart
authors.initials: S
authors.lastname: Murdock
authors.forename: Bing
authors.initials: B
authors.lastname: Wu
authors.forename: Muan Hong
authors.initials: MH
authors.lastname: Ng
authors.forename: Steven
authors.initials: S
authors.lastname: Johnston
authors.forename: Hans
authors.initials: H
authors.lastname: Fangohr
authors.forename: Simon J
authors.initials: SJ
authors.lastname: Cox
authors.forename: Paul
authors.initials: P
authors.lastname: Jeffreys
authors.forename: Jonathan W
authors.initials: JW
authors.lastname: Essex
authors.forename: Mark S P
authors.initials: MS
authors.lastname: Sansom
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism; D001425:Bacterial Outer Membrane Proteins / Q000737:chemistry / Q000378:metabolism; D001665:Binding Sites; D003198:Computer Simulation; D030562:Databases, Protein; D008958:Models, Molecular; D010740:Phospholipases / Q000737:chemistry / Q000378:metabolism; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D040681:Structural Homology, Protein; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism
chemical_list: D001425:Bacterial Outer Membrane Proteins; D011506:Proteins; D013762:Tetrahydrofolate Dehydrogenase; D010740:Phospholipases; D000110:Acetylcholinesterase