Dr
Lydia Maigne
(CNRS/IN2P3, LPC Clermont-Ferrand)
13/02/2008, 11:00
Application Porting and Deployment
Oral
The secured web portal has been designed to be used by physicians and medical physicists to perform Monte Carlo calculations :
to optimize the acquisition and data processing protocols of medical scans,
to ensure accurate treatment plannings for some specific radiotherapy applications.
In that way, developments focus on the creation of a secured web platform to access grid computing...
Mrs
Ana Lucia Da Costa
(CNRS-IN2P3, LPC Clermont-Ferrand)
13/02/2008, 11:15
Scientific Results Obtained Using Grid Technology
Oral
The in silico workflow which we employed starts with docking to evaluate the binding energy between a target and a ligand, then selected compounds are refined by Molecular Dynamics (MD). In 2005, against Plasmepsin target, the WISDOM initiative achieved 41 million dockings, using FlexX, in 45 days on 1700 computers which is equivalent to 80 CPU years on one machine. The best 5000 compounds...
Mr
Sunil Ahn
(KISTI)
13/02/2008, 11:35
Existing or Prospective Grid Services
Oral
In the WISDOM environment, thousands of job agents distributed on the Grid may have access to an AMGA server simultaneously (1) to take docking tasks out of the AMGA server to execute on the machine that they are sitting, (2) to get the related ligand and target information, and (3) to store the docking results. The docking tasks take about 10 to 30 minutes to finish depending on the machine...
Dr
Gianluca Degliesposti
(Università di Modena e Reggio Emilia)
13/02/2008, 11:55
Scientific Results Obtained Using Grid Technology
Oral
After the docking screening of compounds contained in the ZINC database into the crystal structure, the docking results have been refined using molecular dynamics (MD) in order to validate and optimize the ligand orientation into the binding site of the target. Subsequently, the candidates have been rescored using more accurate scoring functions based on molecular mechanics Poisson Boltzman...
Mrs
Sorina CAMARASU
(CNRS - CREATIS LRMN)
13/02/2008, 12:15
Application Porting and Deployment
Oral
Our main requirements concern computing resources and data management.
The simulation is split into sub-jobs. Each sub-job uses a different random seed number, allowing to be statistically independent and to be run concurrently. By dividing one simulation into hundreds of different sub-jobs, computation time can be reduced from more than one day to less than 1 hour if computing resources on...
