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Phenix/DivCon

  • Description

    a linear-scaling, semiempirical quantum mechanics (SE-QM) program DivCon with the Phenix X-ray refinement engine. Phenix/DivCon does not utilize CIF(s), link restraints and other refinement parameters so there are fewer assumptions about the model. Accurate energy and density scoring tools also allow tautomer/protomer and “flip state” determination.

  • Primary Citation*

    O. Borbulevych, J. Plumley, R. Martin, K. J. Merz, and L. Westerhoff.. 2014. Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package. Acta Crystallogr D Biol Crystallogr.. 70: 1233-1247.


    • *Full citation information available through

  • Webinars

    Topic: Phenix/DivCon: accurate macromolecular crystallographic refinement using linear scaling, semiempirical quantum-mechanics.
    Presenter: Lance Westerhoff, President and General Manager

    Host: Jason Key
    Recorded on September 22, 2015

    Topic: XModeScore: using crystallography to determine protonation states, fragment binding modes, and flip-states.
    Speaker: Lance Westerhoff, President and General Manager at QuantumBio Inc.

    Date: recorded: Oct 2, 2018
    Host: Jason Key

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