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- 2016
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Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
(
- Contribution to journal › Article
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Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
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Mark
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
(
- Contribution to journal › Article
- 2015
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- 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
(
- Contribution to journal › Article
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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
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
(
- Contribution to journal › Article
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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
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
(
- Contribution to journal › Article
- 2014
-
Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
(
- Contribution to journal › Article