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- 2018
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Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article
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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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Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
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- Contribution to journal › Article
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Can MM/GBSA calculations be sped up by system truncation?
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- Contribution to journal › Article
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QM/MM study of the reaction mechanism of sulfite oxidase
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- Contribution to journal › Article
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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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On the difference between additive and subtractive QM/MM calculations
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- Contribution to journal › Article
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Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
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- Contribution to journal › Article
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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
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Reaction mechanism of formate dehydrogenase studied by computational methods
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- Contribution to journal › Article