Q|R: quantum-based refinement.
Q|R: quantum-based refinement.
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DOI：
10.1107/s2059798316019847
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Min Zheng;J. Reimers;M. Waller;P. Afonine
中科院分区：
文献类型：
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作者：
Min Zheng;J. Reimers;M. Waller;P. Afonine
基于量子的细化利用来自量子化学方法的化学约束，而不是在细化包中使用的基于标准参数化库的约束。动机有两个：首先，约束有可能更精确，其次，约束可以更容易地应用于新分子，如药物或新的辅因子。在这里，上海大学的研究人员与PHENIX的开发人员正在积极开发一个名为Q|R的新项目，旨在开发基于量子的生物大分子细化。这个长期项目的中心焦点是开发基于开源组件的软件。qb| R的开发版本使用一个小型模型系统来比较基于量子的细化和标准的细化。
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.