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2015
Mark Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
Li, Jilai ^LU ; Farrokhnia, Maryam ^LU ; Rulisek, Lubomir and Ryde, Ulf ^LU (2015) In The Journal of Physical Chemistry Part B 119(26). p.8268-8284
- Contribution to journal › Article
2013
Mark Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
Rulisek, Lubomir ^LU and Ryde, Ulf ^LU (2013) In Coordination Chemistry Reviews 257. p.445-458
- Contribution to journal › Scientific review
2012
Mark On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
Shleev, Sergey ; Andoralov, Viktor ; Falk, Magnus ; Reimann, Curt ^LU ; Ruzgas, Tautgirdas ; Srnec, Martin ; Ryde, Ulf ^LU and Rulisek, Lubomir (2012) In Electroanalysis 24(7). p.1524-1540
- Contribution to journal › Article
2011
Mark Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
Srnec, Martin ; Ryde, Ulf ^LU and Rulisek, Lubomir (2011) In Faraday Discussions 148. p.41-53
- Contribution to journal › Article
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
Mark Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
Hu, LiHong ^LU ; Farrokhnia, Maryam ^LU ; Heimdal, Jimmy ^LU ; Shleev, Sergey ^LU ; Rulisek, Lubomir ^LU and Ryde, Ulf ^LU (2011) In The Journal of Physical Chemistry Part B 115(Online September 28, 2011). p.13111-13126
- Contribution to journal › Article
2010
Mark Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
Vancoillie, Steven ; Chalupský, Jakub ; Ryde, Ulf ^LU ; Solomon, Edward I ; Pierloot, Kristine ; Neese, Frank and Rulíšek, Lubomír (2010) In The Journal of Physical Chemistry Part B 114(22). p.7692-7702
- Contribution to journal › Article
2009
Mark Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
Srnec, Martin ; Aquilante, Francesco ; Ryde, Ulf ^LU and Rulíšek, Lubomír (2009) In The Journal of Physical Chemistry Part B 113(17). p.6074-6086
- Contribution to journal › Article
2008
Mark Molecular design of specific metal-binding peptide sequences from protein fragments: Theory and experiment
Kozisek, Milan ; Svatos, Ales ; Budesinsky, Milos ; Muck, Alexander ; Bauer, Mikael ^LU ; Kotrba, Pavel ; Ruml, Tomas ; Havlas, Zdenek ; Linse, Sara ^LU and Rulisek, Lubomir (2008) In Chemistry: A European Journal 14(26). p.7836-7846
- Contribution to journal › Article
2007
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

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