Computational Structural and Chemical Biology Core FacilityThe Computational Structural and Chemical Biology Core brings customized structural biology and chemical biology insights to your research, facilitating hypothesis generation and guiding experimental design. We offer state-of-the-art molecular visualization, structural analysis, ligand-based modeling, and structure/activity predictions that are designed to accelerate discovery.
Computational Chemical BiologyIn partnership with the Vanderbilt Institute for Chemical Biology (VICB), we offer Ligand-Based modeling techniques. For example, if you have validated hits from High-Throughput-Screening (HTS) experiments, we can generate pharmacophores, predict structure-activity relationships (SAR), and perform ligand-based virtual screens on commercially-available compound libraries to increase your hit rate in subsequent HTS experiments.
In cases where ligand-based SAR data are available, they can be combined with structure-based techniques described below, to provide intermolecular structure-function insights.
Computational Structural BiologyThe core has expertise in a wide array of structure-based techniques, including but not limited to homology modeling, molecular mechanics, ligand docking, protein-protein docking, and protein design applications. Gaining 3D structural insight into your system often creates opportunities to design more effective experiments and/or create detailed new hypotheses about modes of function.
Please contact us to schedule a consultation via our web form or by using the staff email links below.
The facility is staffed by Scientific Director Jarrod Smith, Ph.D. and Jonathan Sheehan, Ph.D., each bringing a unique set of experience and skills with these methods. CSB faculty Jens Meiler and Terry Lybrand provide expert advice for ongoing project development.
Consult the table below for a partial list of services offered, and select examples of publications from previous projects that were supported by this core.