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Molecules (Basel, Switzerland)|January 8, 2023
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in NitrogenaseHao Jiang, Oskar K G Svensson, Ulf RydeDalton Transactions (Cambridge, England : 2003)|March 11, 2025
Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics studyJavad Shirazi, Sonia Jafari, Ulf Ryde, et al.Inorganic Chemistry|November 21, 2023
Protonation of Homocitrate and the E<sub>1</sub> State of Fe-Nitrogenase Studied by QM/MM CalculationsHao Jiang, Kristoffer J M Lundgren, Ulf RydeActa Crystallographica. Section D, Biological Crystallography|January 30, 2003
An automatic method to generate force-field parameters for hetero-compoundsKristina Nilsson, David Lecerof, Emma Sigfridsson, et al.Inorganic Chemistry|April 11, 2018
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase ISonia Jafari, Nadia Kazemi, Ulf Ryde, et al.Journal of Computational Chemistry|March 8, 2012
A semiempirical approach to ligand-binding affinities: dependence on the Hamiltonian and correctionsPaulius Mikulskis, Samuel Genheden, Karin Wichmann, et al.Journal of Inorganic Biochemistry|December 16, 2004
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methodsKasper P Jensen, Björn O Roos, Ulf RydeJournal of Chemical Theory and Computation|November 21, 2015
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer ReactionJi-Lai Li, Ricardo A Mata, Ulf RydeJournal of Chemical Information and Modeling|October 28, 2017
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?Francesco Manzoni, Jon Uranga, Samuel Genheden, et al.Interdisciplinary Sciences, Computational Life Sciences|July 20, 2010
Estimates of ligand-binding affinities supported by quantum mechanical methodsPär Söderhjelm, Jacob Kongsted, Samuel Genheden, et al.Pageof 24