Ulf Ryde
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- 2007
-
Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
Greco, Claudio LU ; Bruschi, Maurizio ; Heimdal, Jimmy LU ; Fantucci, Piercarlo ; De Gioia, Luca and Ryde, Ulf LU
(2007)
In Inorganic Chemistry
46(18).
p.7256-7258
- Contribution to journal › Article
-
Mark
General transition-state force field for cytochrome p450 Hydroxylation
Rydberg, Patrik LU ; Olsen, Lars ; Norrby, Per-Ola and Ryde, Ulf LU
(2007)
In Journal of Chemical Theory and Computation
3(5).
p.1765-1773
- Contribution to journal › Article
-
Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
Greco, Claudio LU ; Bruschi, Maurizio ; De Gioia, Luca and Ryde, Ulf LU
(2007)
In Inorganic Chemistry
46(15).
p.5911-5921
- Contribution to journal › Article
-
Mark
Dynamics of water molecules in the active-site cavity of human cytochromes P450
Rydberg, Patrik LU ; Rod, Thomas LU ; Olsen, Lars and Ryde, Ulf LU
(2007)
In The Journal of Physical Chemistry Part B
111(19).
p.5445-5457
- Contribution to journal › Article
-
Mark
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
Ryde, Ulf LU
; Hsiao, Ya-Wen
LU
; Rulisek, Lubomir
LU
and Solomon, Edward I.
(2007)
In Journal of the American Chemical Society
129(4).
p.726-727
- Contribution to journal › Article
-
Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
Söderhjelm, Pär LU ; Krogh, Jesper Wisborg LU ; Karlström, Gunnar LU ; Ryde, Ulf LU
and Lindh, Roland
LU
(2007)
In Journal of Computational Chemistry
28(6).
p.1083-1090
- Contribution to journal › Article
- 2006
-
Mark
Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
Weis, Aaron ; Katebzadeh, Kambiz LU ; Söderhjelm, Pär LU ; Nilsson, Ingemar and Ryde, Ulf LU
(2006)
In Journal of Medicinal Chemistry
49(22).
p.6596-6606
- Contribution to journal › Article
-
Mark
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
Karlberg, Tobias LU ; Schagerlöf, Ulrika LU ; Gakh, Oleksandr ; Park, Sungjo ; Ryde, Ulf LU
; Lindahl, Martin
LU
; Leath, Kirstin
; Garman, Elspeth
; Isaya, Grazia
and Al-Karadaghi, Salam
LU
(2006)
In Structure
14(10).
p.1535-1546
- 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
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