Molecular Modeling


Latest Technology for Undergraduates

In April 1996, the National Science Foundation (NSF) awarded Winthrop’s Department of Chemistry and Physics a $59,542 grant to establish a computer-based molecular modeling program. While the hardware and software have changed since that time, Winthrop chemistry students in General Chemistry, Organic Chemistry, Inorganic Chemistry, Physical Chemistry, Biochemistry and Computational Chemistry continue to gain hands-on experience with modern molecular modeling techniques developed and extensively used by pharmaceutical and other industries. NSF support for this program established Winthrop University as a center of excellence for undergraduate molecular modeling education.

The Molecular Modeling Lab housed in the Sims Science Building includes:

  • Eight Dell Precision T7400 Workstations (Dual Quad Core Xeon Proc, 3.2 GHz, 16GB memory, DVI graphics card with dual 21” flat panel monitors running Red Hat Enterprise Linux)
  • A high performance, parallel computing Linux cluster (eight Dell Optiplex 745 hosts with Intel Core 2 Duo, 2.4 GHz CPUs –  
  • Five Silicon Graphics Octane/SE R10000 Unix Workstations (225 MHz, 256 MB, 24 bit graphics) 
  • A Silicon Graphics Challenge S R5000 Unix File & Print Server 
  • Spartan Modeling Software on each workstation
  • Gaussian Modeling Software on each Linux workstation
  • WebMO, NWChem and Gamess on the cluster

The Sims Science Building also houses a 20 workstation PC lab with access to 5 floating licenses of Spartan ’08 and 40 floating licenses of Spartan Student.

Information on Molecular Modeling

Molecular Modeling is the 3 dimensional rendering of molecules in an environment produced by computer graphics. Molecular Modeling is a branch of Computational Chemistry which develops and refines computational methods used to produce the coordinates of atoms in a molecule.

Examples of Molecular Modeling: