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Journal of Computational Chemistry|August 18, 2015
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM modelSamuel Genheden, Ulf Ryde, Pär SöderhjelmJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|August 29, 2020
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinementLili Cao, Octav Caldararu, Ulf RydeThe Journal of Chemical Physics|July 11, 2006
Comparison of overlap-based models for approximating the exchange-repulsion energyPär Söderhjelm, Gunnar Karlström, Ulf RydeJournal of Chemical Information and Modeling|March 23, 2011
Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSASamuel Genheden, Ingemar Nilsson, Ulf RydeJournal of Chemical Theory and Computation|December 4, 2015
Sulfoxide, Sulfur, and Nitrogen Oxidation and Dealkylation by Cytochrome P450Patrik Rydberg, Ulf Ryde, Lars OlsenJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|December 6, 2017
Insight into the reaction mechanism of lipoyl synthase: a QM/MM studyGeng Dong, Lili Cao, Ulf RydeJournal of Chemical Theory and Computation|February 28, 2019
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics SimulationsMeiting Wang, Ye Mei, Ulf RydeChemical Science|June 14, 2024
Convergence criteria for single-step free-energy calculations: the relation between the Π bias measure and the sample varianceMeiting Wang, Ye Mei, Ulf RydeJournal of Computational Chemistry|March 23, 2002
Restrained point-charge models for disaccharidesEmma Sigfridsson, Ulf Ryde, Bruce L BushJournal of Inorganic Biochemistry|March 12, 2008
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase--a density functional studyAjitha Devarajan, Alexander V Gaenko, Ulf RydePageof 47