Center for Nanoscience

Molecular Modeling and Simulation

 

Molecular modeling and simulation is playing an increasingly important role in studying chemical and biological molecules and in molecular design (e.g., drugs and proteins). The modeling group uses a combination of computational techniques, including molecular dynamics simulation, Brownian dynamics simulation, quantum chemical calculation, and continuum models of molecular solvation. The group uses scientific software such as Gaussian 03, CHARMM, UHBD, and SIESTA. Computing hardware includes high-end graphics workstations in the computational laboratory and two Beowulf clusters at the University of Missouri - St. Louis. The modeling group also has access to two modern high-performance computers at the University of Missouri Bioinformatics Consortium. For more information please contact Dr. Chung Wong at (314) 516-5318 or wongch@umsl.edu.