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Crystallography and Computational Biosciences

Areas of Focus

Capabilities and Expertise

The Structural Biology team has expertise in macromolecular crystallography and works with investigators on all levels of structure determination. 

  • Consulting on all aspects of protein expression, purification, and feasibility of structure determination.
  • Identification of crystallization conditions and possible other existing structures.
  • Access to X-ray diffraction facility.
  • Determination of the molecular structure through collaboration.

Our Computational Biology expertise lies in structure-based classical modeling, docking and analysis, but additional expertise exists in computational biology/bioinformatics, and in quantum mechanical calculations.

  • Consultation to determine if the problem is amenable to computation. 
  • Decide what sort of computations need to be performed.
    • Calculations that we can readily perform include: molecular dynamics, protein-protein docking, protein-ligand docking, various bioinformatic analyses, reaction-diffusion modeling, quantum mechanical calculations and other mathematical modeling may be possible.

Tools and Instruments Used

The X-ray facility houses a Rigaku Micromax 007 X-ray source with dual VariMax-HF Confocal Optic Systems coupled to Saturn92 CCD and RAXIS4+ detectors.  The systems are capable of cryogenic cooling for X-ray data collection.  The macromolecular crystallization laboratory located next door is equipped with a Gryphon 96 well crystallization robot (Art Robins Instruments), and all the necessary ancillary equipment such as, microscopes and crystallization cabinets. The facility was upgraded in 2012 with funds from the North Carolina Center for Biotechnology, as part of its move to Wake Forest Biotech Place.

The computational facility contains several multi-processor graphics workstations with hardware stereo for model building and refinement.  The facility also houses a linux cluster with the appropriate software for computational calculations such as molecular dynamics, in silico drug docking and homology modeling. Intensive calculations and molecular dynamics simulations are also made possible by access to the DEAC computing cluster and GPU workstations.

Typical Areas Supported

The Crystallography and Computational Biosciences Core supports areas of basic science research with an emphasis on biological processes related to cancer such as cell signaling, transcriptional regulation, DNA damage and repair, lipid metabolism, and redox regulation.

Some examples of recent collaborations have been:

  • Development of PI3K-kinase inhibitors.
  • Development of fatty acid synthase inhibitors.
  • Dissection of the molecular basis for peroxiredoxin inactivation and repair by sulfiredoxin.
  • Structure and function of the mammalian TREX1 3' exonuclease and RNase H2 enzymes. 

Quick Reference

Cystallography and Computational Biosciences
Dr. W. Todd Lowther

Dr. Tom Hollis

Dr. Fred Salsbury

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