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Journal of Chemical Theory and Computation|December 2, 2015
Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy PerturbationsMarkus Kaukonen, Pär Söderhjelm, Jimmy Heimdal, et al.The Journal of Physical Chemistry. B|December 2, 2025
Computational Evidence for a Water-Assisted Proton-Transfer Mechanism in Uronate Isomerase from Bacillus Halodurans (Bh0493)Wijitra Jitonnom, Julianna Oláh, Ulf Ryde, et al.The Journal of Physical Chemistry. A|September 30, 2009
Do quantum mechanical energies calculated for small models of protein-active sites converge?LiHong Hu, Jenny Eliasson, Jimmy Heimdal, et al.Inorganic Chemistry|October 28, 2022
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of NitrogenaseHao Jiang, Oskar K G Svensson, Ulf RydeJournal of Chemical Theory and Computation|December 1, 2015
Nonpolar Solvation Free Energies of Protein-Ligand ComplexesSamuel Genheden, Jacob Kongsted, Pär Söderhjelm, et al.Journal of Chemical Theory and Computation|December 1, 2015
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics SimulationsSamuel Genheden, Carl Diehl, Mikael Akke, et al.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 E1 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.Pageof 56