Modern rigorous macromolecular crystallographic refinement using mixed QM/MM functional methods as implemented in DivCon
Year: 2017
Type: article
Abstract: Conventional macromolecular crystallographic refinement relies on stereochemistry restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule, along with any bound ligand(s), within the experimental, X-ray density.Traditionally, these highly approximate functionals lack explicit, chemically rigorous terms for electrostatics, polarization, dispersion, hydrogen bonds, and other interactions, and they often rely on pre-determined parameters to capture the a priori understanding of the structure.Previously, we addressed this problem, especially for active sites and ligands, through the integration of our DivCon, linear scaling, semiempricial quantum mechanics software with the PHENIX package.However, this implementation was limited in that it still treated the remainder of the system using conventional, stereochemical restraints without taking into account, longrange interactions between this part and the QM region.
Authors: Oleg Y. Borbulevych, Lance M. Westerhoff
Institution: QuantumBio (United States)
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2776661531