Molecular Graphics and Modeling Laboratory
The University of Kansas Molecular Graphics Modeling Laboratory (MGM) provides a number of computational services aimed toward chemical biology and translational science in biomedical research.
The University of Kansas Molecular Graphics and Modeling Laboratory (MGM) is able to provide or assist with 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, and custom algorithm/software development along with databases and web applications. The core utilizes the KU Community Cluster at the Advanced Computing Facility for its high-performance computing needs. The KU Community Cluster offers 458 compute nodes with a total of 8,568 compute cores, including 17 nodes that offer GPU-accelerated computing. The MGM specializes in initial hit identification of non-traditional drug targets such as protein-protein or protein-RNA interfaces by offering high-throughput virtual screening via pocket optimization with exemplar screening at protein-protein interfaces and hotspot pharmacophore mimicry of protein-RNA interactions.
The MGM works in collaboration with the Computational Chemical Biology Core.