Crystallography and Computational Biosciences

The Crystallography and Computational Biosciences Shared Resource serves as a portal for access to state-of-the-art X-ray crystallographic equipment, technical support, high-performance computing, and scientific consultation for Cancer Center researchers. The Shared Resource exists to meet the growing needs for structure determination and computational analysis of protein and DNA/RNA structure, function and dynamics for a diverse array of projects ranging from basic science questions to drug design.

About X-ray Crystallography  

Macromolecular X-ray crystallography is an experimental scientific method to determine the three-dimensional structure of proteins, DNA/RNA, their complexes, and the complexes of a variety of ligands including cofactors, substrates, drug candidates, etc. We use this information to develop novel therapies, as it is essential for assessing and exploiting the biological function of the target protein.

About Our X-ray Technology  

The X-ray facility houses Rigaku Saturn 92-Micromax007 and RaxisIV/RUH diffractometer with dual VariMx-HF Confocal Optic Systems and all the necessary ancillary equipment (e.g. microscopes, crystallization cabinets, and cryo-cooling devices). The facility was upgraded in 2012 with funds from the North Carolina Center for Biotechnology, as part its move to Wake Forest Biotech Place.   

A few recent collaborations include: 

  • 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

Services We Provide 

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

About Computational Biosciences 

The Computational Bioscience portion of the Crystallography and Computational Biosciences Shared Resource provides access to cutting-edge modeling and simulation methods through consultation and collaboration with the director, Fred Salsbury, PhD.

Our main expertise lies in structure-based classical modeling, docking and analysis, but additional expertise exists in computational biology/bioinformatics, and in quantum mechanical calculations. A few recent collaborations include:

  • Molecular simulations of mismatch repair proteins
  • Molecular simulations of redox proteins
  • Analysis of communication within proteins based on molecular simulations
  • Computational modification and docking of drug leads into active sites
  • Quantum mechanical calculations of model systems of  novel DNA-Zn interactions

Services We Provide 

Consultation to::

  • Determine if the problem is amenable to computation.
  • Decide what sort of computations need to be performed.
  • Determine if the scale of the computations involved are worth the time.

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.


Selected Published Research

Selected illustrative publications with member of the Cancer Center include:

 Contact Information 

Last Updated: 12-16-2014
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Disclaimer: The information on this website is for general informational purposes only and SHOULD NOT be relied upon as a substitute for sound professional medical advice, evaluation or care from your physician or other qualified health care provider.