Facility Details

The University of Kansas Computational Chemical Biology Core (CCB) provides the computational resources and expertise to enhance the productivity of researchers in a variety of fields, including biology, biochemistry, medicinal chemistry, pharmacology, and pharmaceutical chemistry. The CCB has the tools and expertise to perform virtual screening, protein-small molecule docking, binding site prediction, protein modeling and design, prediction of protein stability changes upon mutation, fragment based probe design, molecular dynamics, as well as preparation of presentation graphics.

With the introduction of Alphafold, the CCB has significant expertise in interpreting results, modeling specific ligands and/or alternate states that weren't returned by Alphafold, and virtual screening against Alphafold models, which often are not suitable for a traditional virtual screen. This is accomplished through out specialization in initial hit identification of non-traditional drug targets such as structures lacking pre-formed small molecule binding site 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.

We look forward to working with you in any stage of your project, from hypothesis formation, gathering of preliminary data for grant submissions, long-term collaborations, all the way to providing a figure to put the finishing touch on your manuscript.