Quantum refinement in real and reciprocal space using the Phenix and ORCA software.

ABSTRACT: X-ray and neutron crystallography, as well as cryogenic electron microscopy (cryo-EM), are the most common methods to obtain atomic structures of biological macromolecules. A feature they all have in common is that, at typical resolutions, the experimental data need to be supplemented by empirical restraints, ensuring that the final structure is chemically reasonable. The restraints are accurate for amino acids and nucleic acids, but often less accurate for substrates, inhibitors, small-molecule ligands and metal sites, for which experimental data are scarce or empirical potentials are harder to formulate. This can be solved using quantum mechanical calculations for a small but interesting part of the structure. Such an approach, called quantum refinement, has been shown to improve structu

SUBMITTER: Lundgren KJM 

PROVIDER: S-EPMC11533993 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature