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2020
Mark Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Larsson, Ernst D. ^LU ; Dong, Geng ^LU ; Veryazov, Valera ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2020) In Dalton Transactions 49(5). p.1501-1512
- Contribution to journal › Article
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 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
Mark Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1145-1156
- Contribution to journal › Article
Mark Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
Jafari, Sonia ; Ryde, Ulf ^LU ; Fouda, Adam Emad Ahmed ; Alavi, Fatemeh Sadat ; Dong, Geng ^LU and Irani, Mehdi ^LU (2020) In Inorganic Chemistry 59. p.2594-2603
- Contribution to journal › Article
Mark Bjärebjörnbär, ett nytt krypbjörnbär i Skåne
Hedrén, Mikael ^LU ; Zhou, Mingyue ; Montes, Melanie S. and Ryde, Ulf ^LU (2020) In Svensk Botanisk Tidskrift 114. p.22-31
- Contribution to journal › Article
Mark Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Caldararu, Octav ^LU ; Misini Ignjatovic, Majda ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2020) In RSC Advances 10. p.8435-8443
- Contribution to journal › Article
Mark What Is the Structure of the E4 Intermediate in Nitrogenase?
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Chemical Theory and Computation 16. p.1936-1952
- 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 Automated orientation of water molecules in neutron crystallographic structures of proteins
Eriksson, Axl ; Caldararu, Octav ^LU ; Ryde, Ulf ^LU and Oksanen, Esko ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1025-1032
- Contribution to journal › Article

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