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- 2018
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Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
(
- Contribution to journal › Article
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Mark
Quantum Crystallography: Current Developments and Future Perspectives
(
- Contribution to journal › Article
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Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
(
- Contribution to journal › Article
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article
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Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
(
- Contribution to journal › Article
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Mark
On the difference between additive and subtractive QM/MM calculations
(
- Contribution to journal › Article
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Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
(
- Contribution to journal › Article
- 2017
-
Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
(
- Contribution to journal › Article
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Mark
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
(
- Contribution to journal › Article