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- 2006
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Mark
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
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- Contribution to journal › Article
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Mark
Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds - Potential emissive and electron transport materials
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(25). p.7935-7942(
- Contribution to journal › Article
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Mark
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases
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- Contribution to journal › Scientific review
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Mark
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
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- 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
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- Contribution to journal › Article
- 2005
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Mark
Quantum mechanical free energy barrier for an enzymatic reaction
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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
A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases
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- 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
Accurate QM/MM free energy calculations of enzyme reactions: Methylation by catechol O-methyltransferase
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- Contribution to journal › Article