Molecular Graphics and Modeling

The Molecular Graphics and Modeling (MGM) Laboratory provides a number of computational services aimed toward chemical biology and translational science in biomedical research. The MGM lab is available for research collaborations as well as fee-for-service activities. The lab provides access to high-performance computational tools including interactive graphics and visualization programs to help users to construct and submit such simulations, and to analyze complex, often multidimensional, results.

Computational Chemical Biology

  • Machine learning and data mining for large scale, multidimensional chemical biology data sets
  • Docking and virtual screening of small molecule ligands against protein targets of interest
  • Molecular dynamics simulation and modeling of small/macro molecules, proteins, and biomolecular systems
  • Analysis of structure-activity relationships
  • Visualization and graphics of biomolecules and biomolecular systems
  • Custom algorithm/software development along with databases and web applications
Aaron Smalter Hall, Ph.D
Shankel Structural Biology Center, room 1012


Biochemistry & Protein Science

Bioinformatics & Modeling


Materials Characterization

Molecular Structures

Translational Biology

Ability to set up 24 NMR experiments at one time and eliminate periodic user intervention
Screen up to 100,000 compounds in two days for endpoint assays
Next-generation genome sequencing
Near-infrared and bioluminescence imaging instrumentation to track gene of interest and/or tumor growth
Expertise in the design and stability of various pharmaceutical dosage forms
More than 40 computational chemistry software programs and databases
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