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- 2019
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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
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
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
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
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- Contribution to journal › Article
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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
Can MM/GBSA calculations be sped up by system truncation?
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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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Reaction mechanism of formate dehydrogenase studied by computational methods
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- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
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- Contribution to journal › Article
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Mark
On the difference between additive and subtractive QM/MM calculations
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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
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
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- Contribution to journal › Article
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Mark
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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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
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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- Contribution to journal › Article
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Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
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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
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- Contribution to journal › Article
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Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
(
- Contribution to journal › Article