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- 2019
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
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- Contribution to journal › Article
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
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- Contribution to journal › Article
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Mark
Why does sulfite reductase employ siroheme?
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- Contribution to journal › Article
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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
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
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- 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
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- Contribution to journal › Article
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Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
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- 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
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
(
- Contribution to journal › Article