Supported Applications

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.

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  *Full citation information available through

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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