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- 2018
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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
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
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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Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
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- Contribution to journal › Article
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Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
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- Contribution to journal › Article
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Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
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- Contribution to journal › Article
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
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- Contribution to journal › Article
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Mark
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