Q Q R R : quantum‐based refinement

摘要

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.