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- 2022
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Mark
Combining crystallography with quantum mechanics
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- Contribution to journal › Scientific review
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Mark
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
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- Contribution to journal › Article
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Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
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- Contribution to journal › Article
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Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
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- Contribution to journal › Article
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Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
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- Contribution to journal › Article
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Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
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- Contribution to journal › Article
- 2021
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Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
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- Contribution to journal › Article
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Mark
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
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- Contribution to journal › Article
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Mark
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
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- Contribution to journal › Article