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- 2019
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Mark
Extremely large differences in DFT energies for nitrogenase models
(
- 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
(
- 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
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
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
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- Contribution to journal › Article
- 2018
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Mark
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
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- Contribution to journal › Article
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Mark
On the difference between additive and subtractive QM/MM calculations
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- Contribution to journal › Article
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Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
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- Contribution to journal › Article
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
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- Contribution to journal › Article