ΙΝΣΤΙΤΟΥΤΟ ΒΙΟΛΟΓΙΑΣ, ΦΑΡΜΑΚΕΥΤΙΚΗΣ ΧΗΜΕΙΑΣ & ΒΙΟΤΕΧΝΟΛΟΓΙΑΣ

 

ΥΠΟΛΟΓΙΣΤΙΚΑ ΣΥΣΤΗΜΑΤΑ / ΛΟΓΙΣΜΙΚΑ ΣΧΕΔΙΑΣΜΟΥ ΦΑΡΜΑΚΩΝ

 

• Linux cluster with 11 PCs (quad-processors,2GB RAM)
• A linux cluster with 8 dual-processor PCs; Memory:768 MB RAM X 8; Disc:40GBX7 and 50GBX1
• A linux cluster with 8 single-processor PCs
• Memory: 1GB RAM X 8; Disc:40GBX6, 120GBX1 and 80GBX1
• Free access to an SMP Hewlett-Packard computer with 48 processors
• Memory:36GB RAM; Disc: There are 86 discs, the capacity of each one of them is 36 GB.
• System of 16 nodes Fujitsu, each node involves 2 CPUs and each CPU 6 cores.

 

 

Λογισμικά μοντελοποίησης και σχεδιασμού φαρμάκων

SCHRODINGER Suite 2010

Maestro environment equipped with modules for:

• Molecular Modelling (MacroModel)
• Ligand receptor docking  (Glide)
• Protein structure prediction (Prime)
• Binding site identification (SiteMap)
• QM in active site (QSite)
• 3D model generation (LigPrep)
• Ligand based pharmacophore modeling (Phase)
• Core hopping for lead discovery and optimization (CombiGlide)
• Cheminformatics (Canvas)
• Computation of binding affinities (Liaison)
• pKa Prediction
• ab-initio electronic structure simulations (Jaguar)
• ADME predictions  (QikProp)
• statistical modeling and QSAR (Strike)
• Conformer generation for CADD (ConfGen)

GAUSSIAN98

 
 

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