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- 2006
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Mark
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
(
- Contribution to journal › Article
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Mark
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
(
- Contribution to journal › Article
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Mark
Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
(
- Contribution to journal › Article
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Mark
Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
(
- Contribution to journal › Article
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Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
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- Contribution to journal › Article
- 2005
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Mark
Comparison of chemical properties of iron, cobalt, and nickel porphyrins, corrins, and hydrocorphins
(
- Contribution to journal › Article
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Mark
A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases
(
- Contribution to journal › Article
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Mark
NMR structure determination of proteins supplemented by quantum chemical calculations: Detailed structure of the Ca2+ sites in the EGF34 fragment of protein S
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- Contribution to journal › Article
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Mark
Theoretical study of structure of catalytic copper site in nitrite reductase
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- Contribution to journal › Article
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Mark
Accurate QM/MM free energy calculations of enzyme reactions: Methylation by catechol O-methyltransferase
(
- Contribution to journal › Article