1 / 7

SCAI

SCAI. Activities in the - GRID-field - Molecular Modelling field Possible contribution. GRID-Activities. EGEE-2 SA1: setup and management of the Regional Operations Center for DE/CH (FZK, CSCS, Desy,GSI,SCAI) NA4: support of applications for Biomed and Earth Science (together with DKRZ)

rio
Télécharger la présentation

SCAI

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript


  1. SCAI • Activities in the • - GRID-field • - Molecular Modelling field • Possible contribution

  2. GRID-Activities • EGEE-2 • SA1: setup and management of the Regional Operations Center for DE/CH (FZK, CSCS, Desy,GSI,SCAI) • NA4: support of applications for Biomed and Earth Science (together with DKRZ) • ressource center providing a production cluster and a preproduction system (PPS) • maintainance of different services for the swiss/german community and operation for the DE/CH-VO (VOMS, RB, etc) • WISDOM: input preparation and analysis of results • deployment of test applications starting with the workflow described below using the UNICORE middleware • ….

  3. binding affinities ligands proteins MM-activities: Docking & MD docking ligand db PDB • Docking: • rough scoring • generate starting structure • MD: • detailed energy function • allow receptor flexibility MD Hoffmann et al, J.Med.Chem.1999, 42, 4422-4433

  4. Workflow: procedural details • assignment of partial charges (Gasteiger or AM1-BCC) • minimization of ligands previous to docking (optional) • docking • reranking of docking predictions by minimization of FF energy • removing redundant predictions • restricting subsequent steps to best candidates • perform MD with continuum solvent model or explicit water molecules • minimize starting structure • heating • equilibration • production run • analyse MD-run (to be integrated) J

  5. Preliminary results Quality of predictions: correlation with exp. affinities / rms (quality of placements)

  6. Possible contributions • GRID aspects • Transfer of the existing UNICORE workflow to gLite • special problem: workflow control and distributed data management • strategy: • develop prototypic storage of process data in database • transfer prototype to gLite • Modelling aspects • Input preparation • potentially result analysis

  7. Thank you!

More Related