AQuaRef: Machine learning accelerated quantum refinement of protein structures
R.I. Zubatyuk, Małgorzata Biczysko, Kavindri D. Ranasinghe, Nigel W. Moriarty, Hatice Gökcan, Holger Kruse, Billy K. Poon, Paul D. Adams, Mark P. Waller, Adrián E. Roitberg, Olexandr Isayev, Pavel V. Afonine
AQuaRef uses machine learning to refine protein structures with quantum accuracy at lower computational cost, improving geometric quality and experimental data fit.
Nature Communications · Oct 17, 2025Peer-reviewedBiochemistry