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- 2011
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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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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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Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
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Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
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- Contribution to journal › Article
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Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
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- Contribution to journal › Article
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Mark
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
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- Contribution to journal › Article
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Arguments for a narrow species concept in Rubus sect. Corylifolii
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- Contribution to journal › Article
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Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
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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
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- Contribution to journal › Article