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The computational chemistry and biology group is encharged of the development and maintainance of a suite of codes devoted to the study of collisions between electrons/positrons and molecules. The group is responsible of their optimization and configuration both in serial and parallel environments. Such activity includes the development and tuning of an integrated tool supporting DNA Radiation Damage experiments. The group provides support to the users concerning the installation and execution of the above codes. |
Group Activities
Atomic and Molecular Physics
Bioinformatics
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The computational Biology group is responsible for installing and mantaining a comprehensive infrastructure for bioinformatics data analysis, data model, data simulation, and data prediction, built up at CASPUR to strongly support experimental biologists for data validation and formulation of new research hypoteses. The group has grown through the development of bioinformatics databases, web servers, web services and high-performance web tools for DNA and protein alignments. We also provide support to solve grand-challenge bioinformatics projects and implement new algorithm for bioinformatics (e.g. algorithm for pattern searching) |
Quantum Chemistry
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The computational Chemistry and Biology group is responsible for installing and mantaining ab initio codes mainly used by CASPUR users. It also provide support to the users concerning how to execute them in serial or in parallel mode on the various computational architectures available at CASPUR. |
Microarrays
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The computational Chemistry and Biology group supports CASPUR users for the analysis of DNA microarray experiments by developing a bioinformatics platform that allows web access to database containing both users and literature data. The portal, specific for each project, provides information for running different protocols designed for data analysis, developed in R script language. |
Molecular Dynamics
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The computational Chemistry and Biology group is responsible for installing and configuration of classic Molecular Dynamics software, AMBER and GROMACS, on CASPUR parallel computers mainly used by CASPUR users. It provides support for running grand-challenge simulations, as well as it develops and implements new algorythm for Molecular Dynamics parallel softwares. |
