Permits users to prepare and run calculations. MaxOcc hides complexity of the interaction with the grid. Its calculations are run on the WeNMR grid, allowing a few hundred conformations to be analyzed simultaneously. This tool accepts as input data both paramagnetic Nuclear Magnetic Resonance (NMR) data (pcs, rdc and/or pre data) and Small-Angle X-ray Scattering (SAXS) profiles. It streamlines preparation of input data and the retrieval and analysis of the calculation results.
Magnetic Resonance Center (CERM), University of Florence, Sesto Fiorentino, Italy; Department of Chemistry, University of Florence, Sesto Fiorentino, Italy; EMBL, Hamburg Outstation, Hamburg, Germany
MaxOcc funding source(s)
Supported by MIUR-FIRB contracts RBLA032ZM7, RBRN07BMCT, and by the European Commission, contracts Bio-NMR n. 261863, East-NMR n. 228461, Biomedbridges n. 284209 and We-NMR 261572; and by the national GRID Initiatives of Belgium, Italy, Germany, the Netherlands (via the Dutch BiG Grid project), Portugal, the United Kingdom, South Africa, Taiwan and the Latin America GRID infrastructure via the Gisela project.