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Journal of Chemical Theory and Computation|November 20, 2015
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in ProteinsMarie-Céline Van Severen, Ulf Ryde, Olivier Parisel, et al.Dalton Transactions (Cambridge, England : 2003)|June 13, 2018
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculationsFatemeh Sadat Alavi, Mahin Gheidi, Mansour Zahedi, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 16, 2011
Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigationClaudio Greco, Maurizio Bruschi, Piercarlo Fantucci, et al.Physical Chemistry Chemical Physics : PCCP|August 8, 2019
Are crystallographic B-factors suitable for calculating protein conformational entropy?Octav Caldararu, Rohit Kumar, Esko Oksanen, et al.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: H2O2- versus O2-ActivationMarlisa M Hagemann, Erna K Wieduwilt, Ulf Ryde, 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.Pageof 56