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- 2019
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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
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
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
(
- Contribution to journal › Article
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
(
- Contribution to journal › Article
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
(
- 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
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
(
- 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
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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
(
- Contribution to journal › Article
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Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
(
- Contribution to journal › Article