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- 2021
-
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.
Mark
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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
Mark
- 2020
-
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
Mark
- 2019
-
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
Cao, Lili LU ; Börner, Melanie C. ; Bergmann, Justin LU ; Caldararu, Octav LU and Ryde, Ulf LU
(2019)
In Inorganic Chemistry
58(15).
p.9672-9690
Mark