Q|R: quantum-based refinement

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• 作者：Min Zheng ; Jeffrey R. Reimers ; Mark P. Waller and Pavel V. Afonine
• 关键词：quantum refinement ; structural biology ; X-ray diffraction ; neutron diffraction ; cryo-EM ; cctbx ; Q|R
• 刊名：Acta Crystallographica Section D
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：73
• 期：1
• 页码：45-52
• 全文大小：1036K
• ISSN：1399-0047

文摘

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.