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- 2022
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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
Combining crystallography with quantum mechanics
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- Contribution to journal › Scientific review
- 2021
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Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
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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
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
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- Contribution to journal › Article
- 2020
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
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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
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- Contribution to journal › Article
- 2019
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Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
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- Contribution to journal › Article
- 2018
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
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- Contribution to journal › Article
- 2016
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Mark
QM/MM Calculations on Proteins
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- Contribution to journal › Article