The Crystallography and Computational Biosciences (CCB) Shared Resource serves as a portal for access to:

  1. expertise, consultation, and state-of-the-art instrumentation for X-ray crystallography and structure modeling and refinement; and
  2. computational resources and expertise to handle the development of structural and force field models, deployment of quantum mechanical calculations, virtual screening of compound libraries, and molecular dynamics studies. Among other computational resources, CCBSR has access to supercomputing capabilities of the Wake Forest DEAC cluster. A key feature of CCBSR is expertise in virtual screening for small molecules, which complements recent high-throughput screening partnerships between SRs at WFBCCC and other academic centers in North Carolina.

The CCB meets 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.

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

Basic science research to understand the normal and pathophysiological function of proteins and their interactions with a myriad of biological partners and functional modifiers (e.g., other proteins, DNA, RNA, cofactors, drugs, post-translational modifications, mutations) is the foundation on which to build all progress towards these objectives. We provide access to cutting-edge modeling and simulation methods. The information from these complementary approaches can be used to develop novel therapies.

The CCB also provides support for ongoing projects and the development of new projects through the collection of preliminary data for funding applications.

Below is a workflow overview in the CCBSR: progression from project prioritization and initial development to advanced development and translation.

Crystallography Shared Resource Workflow