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- 2007
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Mark
Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
(
- Contribution to journal › Article
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Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
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Mark
Performance of density functionals for first row transition metal systems
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- Contribution to journal › Article
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Mark
General transition-state force field for cytochrome p450 Hydroxylation
(
- Contribution to journal › Article
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Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(
- Contribution to journal › Scientific review
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Mark
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
(
- Contribution to journal › Article
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Mark
Dynamics of water molecules in the active-site cavity of human cytochromes P450
(
- Contribution to journal › Article
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
- 2006
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Mark
Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
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- Contribution to journal › Article
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Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
(
- Contribution to journal › Article