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- 2020
- N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
- Computational Studies of Nitrogenase
-
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
Mark
- Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
- What Is the Structure of the E4 Intermediate in Nitrogenase?
- Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
- 2019
- Extremely large differences in DFT energies for nitrogenase models
-
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
- 2018
-
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili LU ; Caldararu, Octav LU and Ryde, Ulf LU
(2018)
In Journal of Chemical Theory and Computation
14(12).
p.6653-6678
Mark
- Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
-
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
Cao, Lili LU ; Caldararu, Octav LU ; Rosenzweig, Amy C. and Ryde, Ulf LU
(2018)
In Angewandte Chemie - International Edition
57(1).
p.162-166
Mark
- On the difference between additive and subtractive QM/MM calculations
-
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
Dong, Geng LU ; Cao, Lili LU and Ryde, Ulf LU
(2018)
In Journal of Biological Inorganic Chemistry
23(2).
p.221-229
Mark
- 2017
-
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
Cao, Lili LU ; Caldararu, Octav LU and Ryde, Ulf LU
(2017)
In Journal of Physical Chemistry B
121(35).
p.8242-8262
Mark