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- 2008
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Mark
Secondary bonding interactions in biomimetic [2Fe-2S] clusters
(
- Contribution to journal › Article
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Mark
Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
(
- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
(
- Contribution to journal › Article
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Mark
Protonation of the proximal histidine ligand in heme peroxidases.
(
- Contribution to journal › Article
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Mark
The crystal structure of peroxymyoglobin generated through cryoradiolytic reduction of myoglobin compound III during data collection
(
- Contribution to journal › Article
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Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
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Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
(
- Contribution to journal › Article
- 2007
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Mark
Performance of density functionals for first row transition metal systems
(
- 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
General transition-state force field for cytochrome p450 Hydroxylation
(
- 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
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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
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- 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
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
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
- 2006
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Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
(
- Contribution to journal › Article
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Mark
Prediction of activation energies for hydrogen abstraction by cytochrome P450
(
- Contribution to journal › Article
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Mark
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
(
- 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
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
(
- Contribution to journal › Article
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Mark
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases
(
- Contribution to journal › Scientific review
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Mark
Structure of reduced and oxidized manganese superoxide dismutase: A combined computational and experimental approach
(
- Contribution to journal › Article
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Mark
Interpretation of EXAFS spectra for sitting-atop complexes with the help of computational methods
(
- Contribution to journal › Article
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Mark
EXAFS structure refinement supplemented by computational chemistry
(
- 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
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
(
- 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
(
- Contribution to journal › Article
- 2005
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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
(
- Contribution to journal › Article
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Mark
Theoretical study of structure of catalytic copper site in nitrite reductase
(
- 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
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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
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
(
- Contribution to journal › Article
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Mark
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuterohemin
(
- Contribution to journal › Article
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Mark
How the Co-C bond is cleaved in coenzyme B-12 enzymes: A theoretical study
(
- Contribution to journal › Article
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Mark
Reaction mechanism of porphyrin metallation studied by theoretical methods
(
- Contribution to journal › Article
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Mark
Quantum mechanical free energy barrier for an enzymatic reaction
(
- Contribution to journal › Article
- 2004
-
Mark
The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: Quantum refinement
(
- Contribution to journal › Article
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Mark
How O-2 binds to heme - Reasons for rapid binding and spin inversion
(
- Contribution to journal › Article
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Mark
On the role of the axial ligand in heme proteins: a theoretical study
(
- Contribution to journal › Article
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Mark
Protonation status of metal-bound ligands can be determined by quantum refinement
(
- Contribution to journal › Article
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Mark
The structure of sitting-atop complexes of metalloporphyrins studied by theoretical methods
(
- Contribution to journal › Article
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Mark
Binding of benzylpenicillin to metallo-beta-lactamase: A QM/MM study
(
- Contribution to journal › Article
- 2003
-
Mark
Combined quantum and molecular mechanics calculations on metalloproteins.
(
- Contribution to journal › Scientific review
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Mark
Metal binding to Bacillus subtilis ferrochelatase and interaction between metal sites.
(
- Contribution to journal › Article
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Mark
Comparison of the chemical properties of iron and cobalt porphyrins and corrins.
(
- Contribution to journal › Article