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- 2018
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Mark
Quantum Crystallography: Current Developments and Future Perspectives
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- Contribution to journal › Article
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Mark
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
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Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
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- 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 affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
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- Contribution to journal › Article
- 2017
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Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
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- Contribution to journal › Article
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Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
(
- Contribution to journal › Article
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Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
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- Contribution to journal › Article
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Mark
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
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- Contribution to journal › Article
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Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
(
- Contribution to journal › Article