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2024
Mark Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. ^LU ; Caldararu, Octav ^LU ; Oksanen, Esko and Ryde, Ulf ^LU (2024) In IUCrJ 11(Pt 6). p.921-937
- Contribution to journal › Article
Mark QM/MM Studies of Nitrogenase
Jiang, Hao ^LU (2024)
- Thesis › Doctoral thesis (compilation)
Mark QM/MM study of the catalytic reaction of aphid myrosinase
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2024) In International Journal of Biological Macromolecules 262.
- Contribution to journal › Article
2023
Mark N2 binding to the E0–E4 states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2023) In Dalton Transactions 52(26). p.9104-9120
- Contribution to journal › Article
Mark Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Histidine oxidation in lytic polysaccharide monooxygenase
Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry 28(3). p.317-328
- Contribution to journal › Article
2022
Mark QM/MM Study of Partial Dissociation of S2B for the E₂ Intermediate of Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(45). p.18067-18076
- Contribution to journal › Article
Mark Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2022) In Angewandte Chemie (International edition) 61(39).
- 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
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

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