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- 2019
-
Mark
Why does sulfite reductase employ siroheme?
Brânzanic, Adrian M.V. ; Ryde, Ulf LU
and Silaghi-Dumitrescu, Radu
(2019)
In Chemical Communications
55(93).
p.14047-14049
- Contribution to journal › Article
-
Mark
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
- Contribution to journal › Article
-
Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Greco, Claudio LU and Ryde, Ulf LU
(2019)
In Inorganics
7(11).
- Contribution to journal › Article
-
Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
- Contribution to journal › Article
- 2018
-
Mark
QM/MM study of the reaction mechanism of sulfite oxidase
Caldararu, Octav LU ; Feldt, Milica ; Cioloboc, Daniela ; Van Severen, Marie Céline LU ; Starke, Kerstin LU ; Mata, Ricardo A. ; Nordlander, Ebbe LU and Ryde, Ulf LU
(2018)
In Scientific Reports
8(1).
- Contribution to journal › Article
-
Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
Manzoni, Francesco LU and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(4).
p.529-536
- Contribution to journal › Article
-
Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Dong, Geng LU ; Ryde, Ulf LU
; Aa Jensen, Hans Jørgen
and Hedegård, Erik D.
LU
(2018)
In Physical Chemistry Chemical Physics
20(2).
p.794-801
- Contribution to journal › Article
-
Mark
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
- Contribution to journal › Article
-
Mark
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
- Contribution to journal › Article
-
Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
Olsson, Martin A. LU ; García-Sosa, Alfonso T. and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(1).
p.211-224
- Contribution to journal › Article