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- 2022
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Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
- 2021
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Mark
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
(
- 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
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Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
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Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
(
- Contribution to journal › Article
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Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
(
- Contribution to journal › Article
- 2020
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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
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
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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
- 2019
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
(
- Contribution to journal › Article