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- 2011
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Mark
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
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- Contribution to journal › Article
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Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
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- Contribution to journal › Article
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Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
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- Contribution to journal › Article
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Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- Contribution to journal › Article
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Mark
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
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- Contribution to journal › Article
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Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
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Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
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- Contribution to journal › Article
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On the Convergence of QM/MM Energies
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- Contribution to journal › Article
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Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
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- Contribution to journal › Article
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Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
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- Contribution to journal › Article