Molecular Graphics and Modeling

Molecular modeling involves computer simulations of the structure and properties of chemical and biomolecular systems. The MGM 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.

  • The Molecular Graphics and Modeling Laboratory provides a number of computational services aimed toward chemical biology and translational science in biomedical research. For example:
  • 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
785-864-6292
asmalterhall@ku.edu

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