Samuel Genheden (Former)
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- 2012
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Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
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Mark
Are homology models sufficiently good for free-energy simulations?
(
- Contribution to journal › Article
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Mark
On the estimation of ligand binding affinities
2012)(
- Thesis › Doctoral thesis (compilation)
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Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2011
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Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
(
- Contribution to journal › Article
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Mark
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
(
- 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
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
(
- Contribution to journal › Article
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Mark
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
(
- 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
(
- Contribution to journal › Article