The Laboratory for Molecular Modeling was established in December 1987, by Dean Tom S. Miya of the School of Pharmacy and Dr. J. Phillip Bowen, Assistant Professor of Medicinal Chemistry and the first Director of the Laboratory. The present Director, Dr. Alexander Tropsha, joined the School of Pharmacy in July, 1991. Since its establishment, the Laboratory has gained national and international recognition for its basic and applied research efforts. The Laboratory has also served as a support facility for the first formal graduate course and the first American Chemical Society short course in Molecular Modeling. Beginning in 1993, the Laboratory supports two graduate courses a year - Introduction to Molecular Modeling and Drug Design (Fall Semester) and Macromolecular Modeling (Spring Semester). The graduate program of the Laboratory is of an interdisciplinary nature involving faculties from various departments on the UNC and other campuses as well as guest participants from several industrial organizations. It is a long-term goal and tradition of the Laboratory to assist any ongoing or planned research projects with a molecular modeling component.
The Laboratory for Molecular Modeling is a 1500 sq. foot facility. The Laboratory specialized equipment includes: six high-speed IBM RISC System/6000 personal workstations (Model 340), two similar IBM workstations (Model 320H), and an IBM file server (Model 520); two Evans & Sutherland ESV workstations and one PS390 graphics terminal; two Silicon Graphics workstations (Models 4D30 and 4D35); three Digital Equipment Corporation DECStations (Model 5000/200) and one VAXstation (Model 3100); several personal computers including IBM compatible and Macintosh. All of these machines are networked to the campus mainframe Convex 220 and VAX 6030 computers, and have a direct access to any other mainframe in the country including CRAY YMP supercomputer in the North Carolina Supercomputing Center (NCSC). The NCSC supports the research and educational programs of the Laboratory by allocating CPU time at their CRAY YMP supercomputer and Convex C-220 minisupercomputer.
The Laboratory supports most of the major commercial and some non-commercial molecular modeling packages and programs including SYBYL (Tripos), QUANTA/CHARMM (Molecular Simulations), SPARTAN (Wavefunction, Inc.), INSIGHT/DISCOVER (Biosym), MM2, MM3, CEDAR, Amber, etc. The Laboratory is currently involved in a number of research projects including: several drug design projects ( dopamine receptor agonists and antagonists; lipoxygenase inhibitors; HIV protease inhibitors, and others); three-dimensional modeling of dopamine receptors; engineering of stable folded protein conformations such as beta-turns, alpha helices and coiled coils; theoretical approaches to protein folding problem; development and application of molecular dynamics and free energy simulations to problems of drug and protein design.
The successful operation of the Laboratory would be impossible without continuos and generous support of several computer software and hardware companies. The list of supporters includes Silicon Graphics, IBM, Evans & Sutherland, Tripos Associates, Biosym, Wavefunction Inc., and Molecular Simulations. These and other companies have provided their hardware and software either with no charge to the Laboratory or with a significant discount. Further support for the educational efforts of the Laboratory is provided by the local major companies and organizations including Glaxo, Burroughs Wellcome, Becton Dickinson, Cray Research Inc., North Carolina Supercomputing Center.
With all its hardware and software and the large scale of its operations the Laboratory is one of the largest units of its type in the country, fully committed to education and research in Molecular Modeling. The Laboratory currently acts as a UNC Core Molecular Modeling facility. The plans for the near future include transformation of the Laboratory to the region's premier educational and research Center for Molecular Modeling.
Maintained by Iosif Vaisman vaisman@gibbs.unc.edu