Our expertise

• Molecular design
  
• Molecular dynamics
• Protein structure modeling
• Physics and Chemistry
• Complex Networks analysis and modeling
  

Our projects

We started quite recently but we are in the phase of setting up synergic collaborations inside CRS4 Bioinformatics Department and with external partners, including industries, to enlarge our competences from modeling and HPC to biological and medicine aspects, thus receiving suggestions and needs about important open problems in drug design.

Our current projects are:

• developing software for molecular docking in collaboration with FlexCryst;
  
• virtual screening on two recently and locally developed molecule libraries, Andhira and MMSINC.
  
• optimization of scoring functions and physically based algorithms in molecular docking.
  

Computational Facilities

Cluster: more than 120 nodes, including the last acquisition of 48 nodes with dual-processor boards, AMD Opteron Dualcore Processor 265, 1800 MHz, 1 MB cache, Memory: 4 GigaByte, DDR 400 MHz Registered ECC, Two local hard disk SATA for scratch files. Communication: Gigabit Ethernet. Linux operating system, CentOS 4.2, 64-bit addressing.

IBM SP3: RS/6000 SP with a single "high" node, consisting of 16 processors of type POWER3 with a clock of 375 MHz. The processors use cache coherent shared memory. 16 GigaBytes of memory has been installed.

For more informations, see CRS4 HPC group web page.

Our friends

Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova
Novartis Vaccines & Diagnostics, Siena
Rome Center for Molecular Design

Address and contact for more information

Enrico Pieroni (see my web page)
CRS4 Bioinformatics - Polaris Edificio 3 - Loc. Piscina Manna - 09010 Pula (CA) - Italy
Email ep@crs4.it - Phone +39 070 9250 425 - Fax +39 070 9250 216