Vanderbilt Computational Structural and Chemical Biology Core Facility

Overview of Services

The 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 Biology

In 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 Biology

The 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.

Location and hours of operation

Hours Location

Monday - Friday

9:00 AM - 5:00 PM     

Suite 5140, MRBIII

465 21st Ave. S

Nashville, TN 37240-7917

Links and Resources


Prof. Jens Meiler

Scientific Director


Jarrod Smith, Ph.D.

Operations Director


Name Role Phone Email Location
Jarrod Smith
Operations Director, Staff Scientist
5138 MRBII
Emma Pacilli
Core Administrator
5805 Stevenson Center