Modelling / Bioinformatics

For the Bioinformatics/Modelling, 5 Linux Worstations (2011-2012) , a 4.5 terabyte Linux-server, a cluster of 64 cores composed of 16 Intel Core2 Quad Q6600 2.40Ghz are available. Two Metrocubo supercomputing solution MC-4tera GPU machines (DualXeon 2 Ghz, 12GB RAM, 1.5 TB disk, 4 GTX480 (1900 cores, ca. 7 Teraflops) corresponding to ca. 3800 cores for MD calculation are installed and available in the group. Several programs for solving X-ray structures such as the XDS suite and Mosfilm for processing single crystal diffraction data, the CCP4 suite, Phoenix (automated map interpretation, model building and refinement), CNS (refinement) and coot (visualization of maps and manual model building) are available on the server. Beam time at the Swiss Light Source (SLS) in Villigen is allocated regularly to the group. Furthermore, on the server a series of molecular modeling software (Sybyl package, Schrödinger package) dedicated to drug design are installed. On the server, further molecular modelling programs are available for MD simulations (NAMD, GROMACS and AMBER), for Docking studies and target-based virtual screening (GOLD, FlexX, Surflex, DOCK, Autodock), for ligand based virtual screening (ROCS software) and for predicting ADMET properties VolSurf, DEREK (Tox prediction) and Metasite (Metabolism prediction)

Maestro (Schrödinger) for Linux