All Publications

with tag 'divcon'

May 01, 2014
Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s).... Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine.
April 08, 1999