COMPUTATIONAL CHEMISTRY AND BIO-INFORMATICS

Working with the most updated software in the field of high performance computing (Gaussian g98, GROMACS 3, NWChem 4.1, Amber 7, GAMESS-US), we provide technical and scientific support to academics interested in numeric simulations of complex phenomena

Since 1996 CASPUR has been offering its users full access to the Wisconsin GCG database and related software.

With the Universities of Rome "La Sapienza" and "Tor Vergata", the University of Bari, and the University "La Tuscia", we have strategic collaborations for the study of biomolecules, the scattering of light projectiles from polyatomic molecules, the surface interaction atoms/molecules and the discovery of new simple inorganic molecules.

From 1996 to 1998 CASPUR was involved in a Technology Transfer Node (TTN) EU IV framework project with the European Bio-informatics Institute (EBI) and UNI*C, the Danish supercomputing center, to disseminate data-driven technology in bio-tech industries of southern Europe countries. Since then, we have been collaborating with many groups in central and southern Italy, such as the Department of Public Health of the University of Rome "La Sapienza", the Institute of Nucleic Acid (part of the Italian National Research Council) in Bari, the University of Palermo and the University Institute of Motor Sciences in Rome.

Our activities in this field include sequences alignment and functional genomics, development of databases of neural protein interactions and statistical analysis of non-coding sequences in whole sequenced genomes.