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Angewandte Chemie (International Ed. in English)|August 3, 2022
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2BHao Jiang, Oskar K G Svensson, Lili Cao, et al.Inorganic Chemistry|July 9, 2019
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum RefinementLili Cao, Melanie C Börner, Justin Bergmann, et al.Dalton Transactions (Cambridge, England : 2003)|January 22, 2025
The CuB site in particulate methane monooxygenase may be used to produce hydrogen peroxideKristoffer J M Lundgren, Lili Cao, Magne Torbjörnsson, et al.Dalton Transactions (Cambridge, England : 2003)|February 3, 2007
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistryUlf RydeCurrent Opinion in Chemical Biology|January 28, 2003
Combined quantum and molecular mechanics calculations on metalloproteinsUlf RydeJournal of Chemical Theory and Computation|October 13, 2017
How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential AveragingUlf RydeThe Journal of Physical Chemistry. A|November 15, 2023
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur ClustersHuanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, et al.Journal of Chemical Theory and Computation|July 13, 2021
On the Use of Interaction Entropy and Related Methods to Estimate Binding EntropiesVilhelm Ekberg, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|February 18, 2003
The importance of porphyrin distortions for the ferrochelatase reactionEmma Sigfridsson, Ulf RydeJournal of Computational Chemistry|December 7, 2010
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulationsSamuel Genheden, Ulf RydePageof 56