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- 2008
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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
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
(
- Contribution to journal › Article
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Mark
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
(
- Contribution to journal › Article
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Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
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- Contribution to journal › Article
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Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
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Mark
A Synthetic Analogue of Rieske-Type [2Fe-2S] Clusters
(
- Contribution to journal › Article
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Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
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- 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
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article