Q|R: quantum-based refinement

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 calledQ|Raimed at developing quantum-based refinement of biomacromolecules is under active development by researchers at Shanghai University together withPHENIXdevelopers. The central focus of this long-term project is to develop software that is built on top of open-source components. A development version ofQ|Rwas used to compare quantum-based refinements with standard refinement using a small model system.