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2021
Mark Can the results of quantum refinement be improved with a continuum-solvation model?
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Acta Crystallographica. Section B: Structural Science 77(6). p.906-918
- Contribution to journal › Article
Mark Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Journal of Inorganic Biochemistry 219.
- Contribution to journal › Article
Mark Critical evaluation of a crystal structure of nitrogenase with bound N₂ ligands
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Journal of Biological Inorganic Chemistry 26(2-3). p.341-353
- Contribution to journal › Article
Mark QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2021) In Journal of Chemical Theory and Computation 17(3). p.1822-1841
- Contribution to journal › Article
Mark Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
Wallerstein, Johan ^LU ; Ekberg, Vilhelm ^LU ; Misini Ignjatović, Majda ^LU ; Kumar, Rohit ^LU ; Caldararu, Octav ^LU ; Peterson, Kristoffer ^LU ; Wernersson, Sven ^LU ; Brath, Ulrika ^LU ; Leffler, Hakon ^LU and Oksanen, Esko ^LU , et al. (2021) In Journal of the American Chemical Society 1(4). p.484-500
- Contribution to journal › Article
Mark Exploring ligand dynamics in protein crystal structures with ensemble refinement
Caldararu, Octav ^LU ; Ekberg, Vilhelm ^LU ; Logan, Derek T. ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Acta Crystallographica Section D: Structural Biology 77. p.1099-1115
- 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
Mark Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2021) In Inorganic Chemistry p.303-314
- Contribution to journal › Article
2020
Mark FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin, Bergmann ^LU ; Davidson, Max ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU and Jayatilaka, Dylan (2020) In IUCrJ 7(2). p.158-165
- Contribution to journal › Article
Mark Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase
Brânzanic, Adrian M.V. ; Ryde, Ulf ^LU and Silaghi-Dumitrescu, Radu (2020) In Journal of Inorganic Biochemistry 203.
- Contribution to journal › Article

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