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- 2020
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Mark
Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase
(
- Contribution to journal › Article
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Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
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- Contribution to journal › Article
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Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
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- Contribution to journal › Article
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Mark
Automated orientation of water molecules in neutron crystallographic structures of proteins
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- Contribution to journal › Article
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Mark
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
(
- Contribution to journal › Article
- 2019
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
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- Contribution to journal › Article
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
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Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
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- Contribution to journal › Article
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
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- Contribution to journal › Article
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article