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Scientific Reports|July 4, 2023
Two local minima for structures of [4Fe-4S] clusters obtained with density functional theory methodsSonia Jafari, Ulf Ryde, Mehdi IraniJournal 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 SöderhjelmThe 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 Chemical Theory and Computation|December 1, 2015
Ligand Affinities Estimated by Quantum Chemical CalculationsPär Söderhjelm, Jacob Kongsted, 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 RydeThe Journal of Chemical Physics|July 24, 2023
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methodsVictor P Vysotskiy, Magne Torbjörnsson, Hao Jiang, et al.Journal of Computational Chemistry|March 23, 2002
Restrained point-charge models for disaccharidesEmma Sigfridsson, Ulf Ryde, Bruce L BushPageof 56