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- 2024
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
- 2023
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
- 2019
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
- 2018
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
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- Contribution to journal › Article
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Mark
Can MM/GBSA calculations be sped up by system truncation?
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- Contribution to journal › Article
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Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article
- 2017
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Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
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- Contribution to journal › Article
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Mark
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
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- Contribution to journal › Article
- 2016
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
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- Contribution to journal › Article
- 2015
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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