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- 2011
-
Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
Heimdal, Jimmy LU ; Kaukonen, Markus LU ; Srnec, Martin ; Rulisek, Lubomir LU and Ryde, Ulf LU
(2011)
In ChemPhysChem
12(Online: 29 SEP 2011).
p.3337-3347
- Contribution to journal › Article
- 2009
-
Mark
Influence of the [2Fe](H) Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
Bruschi, Maurizio ; Greco, Claudio ; Kaukonen, Markus LU ; Fantucci, Piercarlo ; Ryde, Ulf LU
and De Gioia, Luca
(2009)
In Angewandte Chemie (International edition)
48(19).
p.3503-3506
- Contribution to journal › Article
- 2008
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
Kaukonen, Markus LU ; Söderhjelm, Pär LU ; Heimdal, Jimmy LU and Ryde, Ulf LU
(2008)
In Journal of Chemical Theory and Computation
4(6).
p.985-1001
- Contribution to journal › Article
-
Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
Kaukonen, Markus LU ; Söderhjelm, Pär LU ; Heimdal, Jimmy LU and Ryde, Ulf LU
(2008)
In The Journal of Physical Chemistry Part B
112(39).
p.12537-12548
- Contribution to journal › Article
- 2007
-
Mark
Calculated reaction cycle of cytochrome c oxidase
- Contribution to journal › Article
- 2006
-
Mark
Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model
- Contribution to journal › Article