The grid: blueprint for a new computing infrastructure
The grid: blueprint for a new computing infrastructure
Computing in drug discovery: the design phase
Computing in Science and Engineering
A probabilistic scheduling heuristic for computational grids
Multiagent and Grid Systems
Parameter Sweep Workflows for Modelling Carbohydrate Recognition
Journal of Grid Computing
Gridifying the TINKER conformer generator application for gLite grid
Euro-Par 2010 Proceedings of the 2010 conference on Parallel processing
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The molecular docking web interface was developed to execute Autodock3.05 molecular docking program in the Grid environment. The nature of the application which allows the whole docking jobs to be broken up into multiple small independent tasks, has the potential of utilizing the availability of the Grid computing. Using the web interface, the whole docking procedures can be automated from the start to the end. Automation includes the preparation of the target receptor, creation of parameter files (gpf and dpf), calculation of grid energy, and docking of molecules. Once the job is split into small tasks, the tasks are submitted to Globus GRAM that submits the tasks to the resources available in the Grid environment. The execution of the grid-enabled AutoDock 3.05 is tested and the results showed that the process of molecular docking are faster compared if the execution is run on sequential computing resources.