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Acta Crystallographica. Section D, Structural Biology|November 3, 2018
High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structureOleg Borbulevych, Roger I Martin, Lance M WesterhoffJournal of Computer-Aided Molecular Design|October 27, 2020
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug designOleg Y Borbulevych, Roger I Martin, Lance M WesterhoffActa Crystallographica. Section D, Structural Biology|April 7, 2016
XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinementOleg Borbulevych, Roger I Martin, Ian J Tickle, et al.Acta Crystallographica. Section D, Biological Crystallography|May 13, 2014
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageOleg Y Borbulevych, Joshua A Plumley, Roger I Martin, et al.Journal of Chemical Information and Modeling|August 15, 2020
MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and AssessmentZheng Zheng, Oleg Y Borbulevych, Hao Liu, et al.Pageof 1