Samuel Genheden (Former)
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- 2011
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Mark
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
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- Contribution to journal › Article
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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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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
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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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
- 2010
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Mark
How to obtain statistically converged MM/GBSA results.
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- Contribution to journal › Article
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Mark
An MM/3D-RISM approach for ligand binding affinities.
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- Contribution to journal › Article
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Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
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- Contribution to journal › Article
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Mark
Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3.
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- Contribution to journal › Article
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Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
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- Contribution to journal › Article