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- 2019
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Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
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- Contribution to journal › Article
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Mark
Why does sulfite reductase employ siroheme?
(
- Contribution to journal › Article
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Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
(
- Contribution to journal › Article
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Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
(
- Contribution to journal › Article
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Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
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- Contribution to journal › Article
- 2018
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
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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
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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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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Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
(
- Contribution to journal › Article