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Grid multi-resolution docking
- Source :
- ResearcherID, PDP
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Abstract
- Detailed knowledge of macromolecular structure is essential for the understanding of how the cellular machines work. Rigid body fitting is the common way to interpret the information contained in a 3D electron microscope (3DEM) medium-low resolution map in terms of its available atomic structural components. This fitting process, termed multi-resolution docking, consists in localizing atomic resolution structures into the 3DEM map by means of an exhaustive search of all possible relative rotations and translations. This exhaustive search is a highly computing demanding process and several search queries are also typically needed to select good fitting structures. Here, we present a novel and efficient Grid approach for performing these docking searches. This approach has been designed over the Gridway meta-scheduler. Results showing the high efficiency achieved are discussed together with the corresponding analysis of the performance obtained. The experiments were conducted on a Grid testbed built up from resources inside EGEE (LCG version of the pre-WS Globus components), the European production-level grid infrastructure, and resources from a research testbed based on the Globus Toolkit 4 (Web services components)
Details
- Database :
- OpenAIRE
- Journal :
- ResearcherID, PDP
- Accession number :
- edsair.doi.dedup.....b5b87babd750e06a64cd853abae92bb3