Facilities Molecular Modeling
Expertise
The computational group uses a combination of quantum mechanics, statistical mechanics, computer simulation, molecular modeling, and informatics techniques to study biological molecules and their interactions with other molecules. Current projects include computer-aided drug design and the elucidation of enzymatic mechanisms.
Software
Major scientific software currently used in the group includes CHARMM, UHBD, GAMESS, Gaussian 03, and SIESTA, all with in-house modifications and integration to expand their capability.
Hardware
Equipment in the group includes two Dell Precision Workstations 670n (each with dual Intel Xeon 2.8 GHz processors, 2 GB RAM, 800 GB disk space, and a 256 MB nVidia Quadro FX3400 graphics card), one Dell Precision Workstation 490n (with two Intel dual-core Xeon 3.2 GHz processors, 4 GB RAM, 2 TB disk space, and a 256 MB nVidia Quadro FX 3450 graphics card), one Dell Optiplex GX270 (with Pentium IV 2.8 GHz processor and 2 GB RAM), and six Pentium III workstations. All of the above computers use the Linux operating system except one that runs Windows XP and cygwin. There is also an SGI R10000 graphics workstation.
The University of Missouri - Saint Louis provides the group with ample computer time on two Beowulf clusters, one with 32 dual-PIII nodes, and one other with 64 dual-Xeon nodes (each node has two 3 GHz Xeon processors and 2 GB RAM).
The group also has access to two computer clusters at the University of Missouri Bioinformatics Consortium. One is a SGI Altix 3700 Bx2 with 64 1.5GHz Itanium2 processors, 128 GB RAM, and 4 TB SGI InfiniteStorage. The other is a Dell 1850 Dual Core Cluster with 128 nodes. The Bioinformatics Consortium has a total of 512 2.8GHz Intel Xeon EM64T processor cores, 640 GB RAM (64 nodes with 6 GB, 64 nodes with 4 GB), and 8 TB SGI InfiniteStorage RAID.They are connected by 10 Gb/sec Topspin InfiniBand interconnect network. SpaceThe computational laboratory occupies about 850 square feet in the Center for Nanoscience.