BioSimGrid: towards a worldwide repository for biomolecular simulations.

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.

[1]  Laxmikant V. Kale,et al.  NAMD2: Greater Scalability for Parallel Molecular Dynamics , 1999 .

[2]  Matin Abdullah,et al.  SimDB - A Grid Software Environment for Molecular Dynamics Simulation and Analysis: Design and User Interface , 2002 .

[3]  C. Brooks Computer simulation of liquids , 1989 .

[4]  Guido van Rossum,et al.  An Introduction to Python , 2003 .

[5]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[6]  U. Hansmann Parallel tempering algorithm for conformational studies of biological molecules , 1997, physics/9710041.

[7]  T. N. Bhat,et al.  The Protein Data Bank , 2000, Nucleic Acids Res..

[8]  Marc Baaden,et al.  A molecular dynamics investigation of mono and dimeric states of the outer membrane enzyme OMPLA. , 2003, Journal of molecular biology.

[9]  Stéphane Bressan,et al.  Introduction to Database Systems , 2005 .

[10]  Richard H. Henchman,et al.  Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation. , 2002, Journal of the American Chemical Society.

[11]  J Andrew McCammon,et al.  Structural and dynamic properties of water around acetylcholinesterase , 2002, Protein science : a publication of the Protein Society.

[12]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[13]  Reversible Digitally Filtered Molecular Dynamics , 2003 .

[14]  Alan E Mark,et al.  Relative stability of protein structures determined by X‐ray crystallography or NMR spectroscopy: A molecular dynamics simulation study , 2003, Proteins.

[15]  Jonathan W. Essex,et al.  BioSimGrid: a distributed database for biomolecular simulations , 2003 .

[16]  Peter A. Kollman,et al.  AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules , 1995 .

[17]  Andrew Pang,et al.  Interdomain dynamics and ligand binding: molecular dynamics simulations of glutamine binding protein , 2003, FEBS letters.

[18]  John D. Westbrook,et al.  The PDB Format, mmCIF Formats, and Other Data Formats , 2005 .