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- 2015
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Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
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- Contribution to journal › Scientific review
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
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Mark
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
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- Contribution to journal › Article
- 2014
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Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
(
- Contribution to journal › Article
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Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
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- Contribution to journal › Article
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Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
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- Contribution to journal › Article
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Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
(
- Contribution to journal › Article
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Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
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- Contribution to journal › Article
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Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
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- Contribution to journal › Article
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Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
(
- Contribution to journal › Article