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- 2017
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Mark
Effect of the protein ligand in DMSO reductase studied by computational methods
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- Contribution to journal › Article
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Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
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- Contribution to journal › Article
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Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
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- Contribution to journal › Article
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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
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
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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
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Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
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- Contribution to journal › Article
- 2016
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Mark
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
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- Contribution to journal › Article
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- Contribution to journal › Article