Zheng Min, Reimers Jeffrey R, Waller Mark P, Afonine Pavel V
Department of Physics and International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai, 200444, People's Republic of China.
Acta Crystallogr D Struct Biol. 2017 Jan 1;73(Pt 1):45-52. doi: 10.1107/S2059798316019847.
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.
基于量子的精修利用从量子化学方法衍生而来的化学约束，而非精修软件包中使用的基于标准参数化库的约束。其动机有两方面：其一，这些约束有可能更准确；其二，这些约束能够更轻松地应用于新分子，如药物或新型辅因子。在此，上海大学的研究人员与PHENIX开发者正在积极开展一个名为Q|R的新项目，旨在开发基于量子的生物大分子精修方法。这个长期项目的核心重点是开发基于开源组件构建的软件。使用Q|R的一个开发版本，通过一个小型模型系统将基于量子的精修与标准精修进行了比较。
