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- 2018
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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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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 [NiFe] Hydrogenase Studied by Computational Methods
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- Contribution to journal › Article
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Molecular mechanism of lytic polysaccharide monooxygenases
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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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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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Quantum Crystallography: Current Developments and Future Perspectives
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- Contribution to journal › Article
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Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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- Contribution to journal › Article