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Acta Crystallographica. Section D, Structural Biology|January 8, 2020
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. CorrigendumOctav Caldararu, Francesco Manzoni, Esko Oksanen, et al.Inorganic Chemistry|November 8, 2024
Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase: H<sub>2</sub>O<sub>2</sub>- versus O<sub>2</sub>-ActivationMarlisa M Hagemann, Erna K Wieduwilt, Ulf Ryde, et al.Inorganic Chemistry|July 9, 2019
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum RefinementLili Cao, Melanie C Börner, Justin Bergmann, et al.Journal of the American Chemical Society|September 28, 2011
Mechanistic and physiological implications of the interplay among iron-sulfur clusters in [FeFe]-hydrogenases. A QM/MM perspectiveClaudio Greco, Maurizio Bruschi, Piercarlo Fantucci, et al.Dalton Transactions (Cambridge, England : 2003)|January 11, 2020
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?Ernst D Larsson, Geng Dong, Valera Veryazov, et al.Journal of Computer-Aided Molecular Design|December 27, 2011
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methodsPaulius Mikulskis, Samuel Genheden, Patrik Rydberg, et al.Inorganic Chemistry|June 4, 2010
A five-coordinate [2Fe-2S] clusterMichael G G Fuchs, Sebastian Dechert, Serhiy Demeshko, et al.Acta Crystallographica. Section D, Structural Biology|October 8, 2025
Critical evaluation of three cryo-EM structures of particulate methane monooxygenase by quantum refinementGayathri Yuvaraj, Kristoffer J M Lundgren, Elija Veenman, et al.Journal of Computer-Aided Molecular Design|September 12, 2018
Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methodsOctav Caldararu, Martin A Olsson, Majda Misini Ignjatović, et al.Journal of the American Chemical Society|July 7, 2011
Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydrationSamuel Genheden, Paulius Mikulskis, LiHong Hu, et al.Pageof 24