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2022
Mark Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
Jiang, Hao ^LU and Ryde, Ulf ^LU (2022) In Chemistry - A European Journal 28(14).
- Contribution to journal › Article
Mark Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio ^LU (2022) In ChemPhysChem 23(8).
- Contribution to journal › Article
2021
Mark Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
Theibich, Yusuf A. ; Sauer, Stephan P.A. ; Leggio, Leila Lo and Hedegård, Erik D. ^LU (2021) In Computational and Structural Biotechnology Journal 19. p.555-567
- Contribution to journal › Article
Mark QM/MM study of the binding of H₂ to MoCu CO dehydrogenase : development and applications of improved H₂ van der Waals parameters
Rovaletti, Anna ; Greco, Claudio ^LU and Ryde, Ulf ^LU (2021) In Journal of Molecular Modeling 27(3).
- Contribution to journal › Article
2020
Mark N₂H₂ binding to the nitrogenase FeMo cluster studied by QM/MM methods
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Biological Inorganic Chemistry 25(3). p.521-540
- Contribution to journal › Article
Mark Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Catalysis 391. p.247-259
- Contribution to journal › Article
Mark Accurate Backbone ¹³C and ¹⁵N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
Kraus, Jodi ; Gupta, Rupal ; Lu, Manman ; Gronenborn, Angela M. ; Akke, Mikael ^LU and Polenova, Tatyana (2020) In ChemPhysChem 21(13). p.1436-1443
- Contribution to journal › Article
Mark Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2020) In Journal of Biological Inorganic Chemistry 25(6). p.847-861
- Contribution to journal › Article
2019
Mark Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
Hermida-Ramon, Jose M. ^LU ; Öhrn, Anders ^LU and Karlström, Gunnar ^LU (2019) In Journal of Molecular Liquids 292(Oct).
- Contribution to journal › Article
2018
Mark On the difference between additive and subtractive QM/MM calculations
Cao, Lili ^LU and Ryde, Ulf ^LU (2018) In Frontiers in Chemistry 6(APR).
- Contribution to journal › Article

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