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- 2018
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Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
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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
A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
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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
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
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
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- Contribution to journal › Article
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Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
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- Contribution to journal › Article
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Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
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- Contribution to journal › Article
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Mark
Quantum Crystallography: Current Developments and Future Perspectives
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- Contribution to journal › Article