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- 2019
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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
(
- 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
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
(
- Contribution to journal › Article
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Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
(
- Contribution to journal › Article
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Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
(
- 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
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- 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
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
(
- Contribution to journal › Article