Laboratory Facilities

Our laboratory, on the fifth floor of the Biochemistry Building, is 1000 sq. ft. in area. It has been remodeled as a molecular graphics and computational laboratory with an enclosed graphics lab, computational office space, and a chilled computer room. There is comfortable desk space for ten researchers. Computer equipment: Dell PC's running RedHat Unix for computing, including two Xeon 3.1 GHz, one Xeon 3.4 GHz, and two Xeon 3.6 GHz dual-processor systems with 2+GB RAM, one Celeron 2.4 GHz processor, a 2.8 GHz Pentium IV as a database server, and a laboratory firewall and switch. We have three Pentium IV 2 GHz PC's running Windows XP and two Windows laptops, plus two Silicon Graphics R12000 300 MHz Irix workstations with SSE/MXE stereographics and 512MB RAM for interactive 3D graphics. The lab has 1 Tb disk space with user files protected by weekly incremental and monthly full back-ups onto USB drives. Peripherals: HP B&W and color laser printers, color scanner and color fax/copier. Our software collection includes:

OpenEye software including Omega, QuACPac, Vida, EON, ROCS, OEChem, and Szybki
Accelrys's InsightII and Biopolymer packages
Molecular mechanics packages CHARMM and MMTSB, AMBER, and GROMACS
Molecular design/optimization programs BOMB and AlleGrow
QikProp for filtering molecular databases according to drug-likeness and other physicochemical properties; Corina for building 3D structures from 2D specifications
Crystallographic and structural analysis packages XtalView, Molecular Surface Package, WhatIf, PyMol, ProAct, ProCheck, and Reduce
Docking tools DOCK (UCSF) and AutoDock (Scripps)
Scoring tools DrugScore, DrugScore(CSD), and Xscore
Origin and Matlab statistical and mathematical analysis software
Regular updates of the Protein Data Bank (PDB), Cambridge Crystallographic Database (CSD) and its IsoStar interaction library, and the ZINC commercially available drug-like compound database (currently 2.1 million compounds)
C, C++, and FORTRAN compilers and debuggers
Publishing tools Adobe Illustrator, Photoshop, ChemDraw, TeX/LaTeX/BibTeX, Reference Manager and EndNote
Access to CAS Registry, SciFinder, Medline, and many other online reference collections