Q|R: quantum-based refinement.
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ABSTRACT:
SUBMITTER: Zheng M
PROVIDER: S-EPMC5331472 | biostudies-literature | 2017 Jan
REPOSITORIES: biostudies-literature
Publications
Q|R: quantum-based refinement.
Zheng Min M Reimers Jeffrey R JR Waller Mark P MP Afonine Pavel V PV
Acta crystallographica. Section D, Structural biology 20170101 Pt 1
Quantum-based refinement utilizes chemical restraints derived from quantum-chemical methods instead of the standard parameterized library-based restraints used in refinement packages. The motivation is twofold: firstly, the restraints have the potential to be more accurate, and secondly, the restraints can be more easily applied to new molecules such as drugs or novel cofactors. Here, a new project called Q|R aimed at developing quantum-based refinement of biomacromolecules is under active devel ...[more]
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