Molecular Modeling

The Molecular Modeling Core Facility provides the latest technology in computer hardware and software to assist investigators in applying molecular modeling techniques to their research.


Commercial modeling software packages such as Insight II, Cerius2, Quanta from Accelrys and individual software for visualization, docking, comparative modeling, quantum mechanics (QM), molecular mechanics (MM), and molecular dynamics (MD) simulation are available. New additions to our software list are the modules in Cerius2 for Computer Aided Drug (CADD) design which allow us to find the potential binding sites of proteins and design new and selective ligands that target those binding sites.


In addition to access to the latest hardware and software, the Core also provides consultative and collaborative assistance in research efforts. This allows scientists with expertise in biochemistry and molecular biology but who are unfamiliar with computational methods to apply these techniques in their research. Staff can provide advice in the design of computational study approach, instruction in the use of the software and hardware, and assistance in the interpretation of data. Hands-on training in visualization, docking, comparative modeling and MD calculation is also available.