ArticleActa crystallographica. Section D, Structural biology2017
Q|R: quantum-based refinement.
Article in Acta crystallographica. Section D, Structural biology, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
9 citing papers in PubMed, 30 citations in OpenAlex.
- AQuaRef: machine learning accelerated quantum refinement of protein structures.Nature communications · 2025Article
- Article
- The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.Journal of computer-aided molecular design · 2021Article
- Quantum refinement with multiple conformations: application to the P-cluster in nitrogenase.Acta crystallographica. Section D, Structural biology · 2020Article
- fragHAR: towardsIUCrJ · 2020Article
- Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.Acta crystallographica. Section D, Structural biology · 2019Article
- Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data.Acta crystallographica. Section D, Structural biology · 2019Article
- Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A.Chemical science · 2019Article
- Solving the scalability issue in quantum-based refinement: Q|R#1.Acta crystallographica. Section D, Structural biology · 2017Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 4 countries.
Funding
Abstract
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 development by researchers at Shanghai University together with PHENIX developers. The central focus of this long-term project is to develop software that is built on top of open-source components. A development version of Q|R was used to compare quantum-based refinements with standard refinement using a small model system.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.