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- 2011
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Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article
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Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
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- Contribution to journal › Article
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Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
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- Contribution to journal › Article
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Mark
Arguments for a narrow species concept in Rubus sect. Corylifolii
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- Contribution to journal › Article
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Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
- 2010
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Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
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- Contribution to journal › Article
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Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
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- Contribution to journal › Article
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Mark
An MM/3D-RISM approach for ligand binding affinities.
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- Contribution to journal › Article
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Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
(
- Contribution to journal › Article
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Mark
How to obtain statistically converged MM/GBSA results.
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- Contribution to journal › Article