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- 2018
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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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Rheology and shear jamming of frictional ellipses
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- Contribution to journal › Article
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Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
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- Contribution to journal › Article
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Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
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- Contribution to journal › Article
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Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
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- Contribution to journal › Article
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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
Multiconfigurational short-range density-functional theory for open-shell systems
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- Contribution to journal › Article
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Mark
Many-body depletion forces of colloids in a polydisperse polymer dispersant in the long-chain limit
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- 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
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- Contribution to journal › Article
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Reaction mechanism of formate dehydrogenase studied by computational methods
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- Contribution to journal › Article