Computational Chemistry Facility

Hardware

The Department of Medicinal Chemistry uses SGI Unix workstations equipped with software to perform molecular modelling, NMR spectroscopy, X-ray spectroscopy and mass spectrometry.

The department uses a small 'Beowulf' cluster consisting of 5 dual processor Pentium PC's to perform computationally intensive calculations.

Hardware

• Processors: 10 Intel 733 MHz PIII (5 dual processor nodes)
• Networking: 100 Base-T switched
• Disks: 5 x 10 GB IDE Drive, CD-Rom, floppy. 1 x 75 GB IDE Drive
• Memory: 5 x 256 MB

Beowulf Software

NAMD, Dock, Autodock, Charmm, Gamess and more.

Research

For applications of molecular modelling to drug research see the department research pages.

Computational Chemistry Facility Manager: David Chalmers: Phone: 9903 9110