"In 2002, we developed the computing technology that performs 1.1 trillion floating point operations per second. Now, we are working on new technologies that will give 1000x improvement and more ..."

Facilities

The Computer-Aided Molecular Design (CAMD) Laboratory has a computational chemistry unit (1,319 sf, Guggenheim CO45, Guggenheim CO47, Guggenheim CO49, and Guggenheim 711) and a synthetic chemistry unit (1,395 sf, Guggenheim 633 and Guggenheim 709) with a license for using 3H-labeled materials. Office space is equipped with various micro-computer systems (PC and Mac), scanners, and color printers for word processing, drafting, and data processing.

"Preview of SilverGene"

There are fourteen 6-ft fume hoods, eight large flammable solvent cabinets, two explosion-proof refrigerators, and two freezers in the CAMD wet Lab (Guggenheim 633 and Guggenheim 709).

Equipment for synthesis and characterization of compounds includes a VARIAN 400 MHz NMR system dedicated to the CAMD Lab (1H/19F/X 5mm AutoTune Dual Broadband Probe, 1H-19F{15N-31P} 3mm Indirect Broadband Probe, 23 channel shims and shim supply, Variable Temperature Module, and 100-sample autosampler), AVATAR 370 FT-IR Thermo Nicolet, Milestone Microwave Laboratory Systems Ethos E, HPLC (Beckman System Gold 125P Solvent Module & 166P Detector), GC (HP6890)-MS (HP5973), LC-MS (Waters 1525 binary HPLC pump, 2487 dual lambda absorbance detector & micromass ZQ 2000), 4 Biotage SP1 Flash Purification Systems, ISCO's CombiFlash gradient chromatography system (Sg 100), ISOTEMP cooling circulator (-20°C to 20°C), micro centrifuge, ovens, kugelrohr, melting point apparatus, hydrogenator, high pressure reaction vessels, rotary evaporators, analytical balances, semi-micro balance, ozone generator, temperature controllers, and freeze dryer.

Equipment for solid-phase combinatorial synthesis using the radiofrequency-encoded split-and-pool technique includes

• AccuTag-100 system (AccuTag Scanning Station, Synthesis Manger Software, and MicroKan DecappingTool)
• forty-eight position optical sorting indicators
• MultiTag-96 Station Drops RF tags into 8x12 arrays of MicroKans or MiniKans
• MultiCapTM-96 Station
• Ninety-six position dry resin filling station for MicroKans and MiniKans
• re-useable glass coated radiofrequency tags
• MicroKans, MiniKans, and MacroKans
• Genevac DD4 evaporation system

Equipment for parallel synthesis includes

• Argonaut Quest 210 ASW (equipped for solution- and solid-phase parallel synthesis) with automated solvent wash module and chiller interface kit
• 5 ml and 10 ml teflon reaction vessels with 7 and 30 mm frits
• JULABO FP88-MW Compact Ultra-Low Refrigerated Circulator

Major molecular modeling programs include AMBER7.0, GAUSSIAN98, QUANTA97/CHARMm, SYBYL, MacroModel, MCSS, ISIS Base, ISIS Draw, CSD, MDL academic databases, DELPHI, INSIGHTII, JAGUAR3.5, GaussView, WebLab ViewerPro, AMSOL6.6, ChemOffice Ultra 8.0, EUDOC, EUDOK, BLEUDOK, and MolPod.

• Kibbutz100 (1.1 teraflops, 470 Xeon processors, 2.2/2.4 GHz, 512 MB memory/node, 8.4 TB disk)
• SilverGene (2.7 teraflops, 590 G5 processors, 2.0/2.3 GHz, 512 MB memory/node, 4.0 TB Xserver RAID)
• PowerGene (SMP workstation, 4 POWER5 processors, 1.95 GHz, 36 MB cache, 8 GB DDR2 memory)