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- 2008
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Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article
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Mark
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase - A density functional study.
(
- Contribution to journal › Article
- 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
General transition-state force field for cytochrome p450 Hydroxylation
(
- Contribution to journal › Article
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Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
(
- Contribution to journal › Article
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Mark
Performance of density functionals for first row transition metal systems
(
- 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
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
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article