Computational crystallization

Crystallization is a key step in macro-molecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior knowledge has been used to develop tools that computationally predict the crystallization outcome and define mutational approaches that enhance the likelihood of crystallization. For the most part these tools are based on binary outcomes (crystal or no crystal), and the full information contained in an assembly of crystallization screening experiments is lost. The potential of this additional information is illustrated by examples where new biological knowledge can be obtained and where a target can be sub-categorized to predict which class of reagents provides the crystallization driving force. Computational analysis of crystallization requires complete and correctly formatted data. While massive crystallization screening efforts are under way, the data available from many of these studies are sparse. The potential for this data and the steps needed to realize this potential are discussed.

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August 16, 2017

Hauptman-Woodward Scientist Edward H. Snell, With his Colleagues, Released a publication to PMC

Computational crystallization Crystallization is a key step in macro-molecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the […]
August 11, 2017

Hauptman-Woodward Researcher Andrew M. Gulick, and his peers, published a research article to Wiley Online Library

Cloning of the Orange Light-Producing Luciferase from Photinus scintillans—A New Proposal on how Bioluminescence Color is Determined Unlike the enchanting yellow-green flashes of light produced on […]
August 9, 2017

Hauptman-Woodward CEO and PI, Edward H. Snell, involved in New ScienceDirect Publication

Moving in the Right Direction: Protein Vibrational Steering Function. Nearly all protein functions require structural change, such as enzymes clamping onto substrates, and ion channels opening […]
August 1, 2017

Hauptman-Woodward Medical Research Institute announces Sarah Bowman, PhD accepts position to lead its High Throughput Screening Center

Structural biology institute increases talent BUFFALO, New York, August 1, 2017- Hauptman-Woodward Medical Research Institute (HWI), an international leader in structural biology research, announced today an […]