Scientific Grid computing

We introduce a definition of Grid computing which is adhered to throughout this Theme Issue. We compare the evolution of the World Wide Web with current aspirations for Grid computing and indicate areas that need further research and development before a generally usable Grid infrastructure becomes available. We discuss work that has been done in order to make scientific Grid computing a viable proposition, including the building of Grids, middleware developments, computational steering and visualization. We review science that has been enabled by contemporary computational Grids, and associated progress made through the widening availability of high performance computing.

[1]  Shantenu Jha,et al.  Grid-based steered thermodynamic integration accelerates the calculation of binding free energies , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[2]  P. Coveney,et al.  Introducing WEDS : a WSRF-based Environment for Distributed Simulation Technical Report Number UKeS-2004-07 , 2004 .

[3]  Roger Smith,et al.  Molecular dynamics simulations of nanoindentation and nanotribology , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[4]  A. Sutton,et al.  Computational steering in Monte Carlo simulations of thin film polystyrene , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[5]  Peter H Beckman,et al.  Building the TeraGrid , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[6]  B. Boghosian,et al.  Vortex core identification in viscous hydrodynamics , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[7]  R.S Kalawsky,et al.  Improving scientists' interaction with complex computational–visualization environments based on a distributed grid infrastructure , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[8]  M E Cates,et al.  Physical and computational scaling issues in lattice Boltzmann simulations of binary fluid mixtures , 2004, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[9]  Peter V. Coveney,et al.  Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational Grids , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[10]  Kaihsu Tai,et al.  Grid computing and biomolecular simulation , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[11]  Jonathan W Essex,et al.  Grid-based dynamic electronic publication: a case study using combined experiment and simulation studies of crown ethers at the air/water interface , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[12]  M Riding,et al.  The service architecture of the TeraGyroid experiment , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[13]  Peter V Coveney,et al.  Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson–Boltzmann and linear interaction energy approximations , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[14]  Stuart Murdock,et al.  BioSimGrid: towards a worldwide repository for biomolecular simulations. , 2004, Organic & biomolecular chemistry.

[15]  Peter V Coveney,et al.  Large scale molecular dynamics simulation of native and mutant dihydropteroate synthase–sulphanilamide complexes suggests the molecular basis for dihydropteroate synthase drug resistance , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[16]  G D Riley,et al.  Towards performance control on the Grid , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[17]  D J Gavaghan,et al.  Towards a Grid infrastructure to support integrative approaches to biological research , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[18]  Peter V Coveney,et al.  Modelling biological complexity: a physical scientist's perspective , 2005, Journal of The Royal Society Interface.

[19]  Fabrizio Gagliardi,et al.  Building an infrastructure for scientific Grid computing: status and goals of the EGEE project , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[20]  Thomas Eickermann,et al.  Steering UNICORE applications with VISIT , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[21]  R S Kalawsky,et al.  A grid-enabled lightweight computational steering client: a .NET PDA implementation , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[22]  Peter V. Coveney,et al.  Towards tractable toolkits for the grid: a plea for lightweight , 2004 .

[23]  Fiona Reid,et al.  On the performance of molecular dynamics applications on current high-end systems , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[24]  S M Pickles,et al.  A practical toolkit for computational steering , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[25]  Rafael Delgado-Buscalioni,et al.  Hybrid molecular-continuum fluid models: implementation within a general coupling framework , 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.