The University of Kansas Computational Chemical Biology Core (CCB) provides the computational resources and expertise to enhance the productivity of researchers studying infectious diseases. The CCB is able to provide or assist with virtual screening, protein-small molecule docking, binding site prediction, protein modeling and design, prediction of protein stability changes upon mutation, fragment based probe design, as well as preparation of presentation graphics. 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 CCB 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 CCB works in collaboration with the Molecular Graphics and Modeling Laboratory