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- 2006
-
Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
Chalupsky, Jakub ; Neese, Frank ; Solomon, Edward I. ; Ryde, Ulf LU
and Rulisek, Lubomir
(2006)
In Inorganic Chemistry
45(26).
p.11051-11059
- Contribution to journal › Article
-
Mark
Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
- Contribution to journal › Article
-
Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
Söderhjelm, Pär LU ; Karlström, Gunnar LU and Ryde, Ulf LU
(2006)
In Journal of Chemical Physics
124(24).
- Contribution to journal › Article
-
Mark
Prediction of activation energies for hydrogen abstraction by cytochrome P450
Olsen, Lars ; Rydberg, Patrik LU ; Rod, Thomas H. and Ryde, Ulf LU
(2006)
In Journal of Medicinal Chemistry
49(22).
p.6489-6499
- Contribution to journal › Article
- 2005
-
Mark
Reaction mechanism of porphyrin metallation studied by theoretical methods
- Contribution to journal › Article
-
Mark
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
Jensen, Kasper LU ; Roos, Björn LU and Ryde, Ulf LU
(2005)
In Journal of Inorganic Biochemistry
99(1).
p.45-54
- Contribution to journal › Article
-
Mark
How the Co-C bond is cleaved in coenzyme B-12 enzymes: A theoretical study
Jensen, Kasper LU and Ryde, Ulf LU
(2005)
In Journal of the American Chemical Society
127(25).
p.9117-9128
- Contribution to journal › Article
-
Mark
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuterohemin
Ryabova, Ekaterina LU ; Rydberg, Patrik LU ; Kolberg, M ; Harbitz, E ; Barra, A L ; Ryde, Ulf LU
; Andersson, K K
and Nordlander, Ebbe
LU
(2005)
In Journal of Inorganic Biochemistry
99(3).
p.852-863
- Contribution to journal › Article
-
Mark
Quantum mechanical free energy barrier for an enzymatic reaction
- Contribution to journal › Article
-
Mark
Theoretical study of structure of catalytic copper site in nitrite reductase
Källrot, Niklas LU ; Nilsson, Kristina LU ; Rasmussen, Torben LU and Ryde, Ulf LU
(2005)
In International Journal of Quantum Chemistry
102(5).
p.520-541
- Contribution to journal › Article