Samuel Genheden (Former)
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- 2012
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Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
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- Contribution to journal › Article
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Mark
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
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- Contribution to journal › Article
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Mark
Transferability of conformational dependent charges from protein simulations
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- Contribution to journal › Article
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Mark
Are homology models sufficiently good for free-energy simulations?
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- Contribution to journal › Article
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Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
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- Contribution to journal › Article
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Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
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- 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
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
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- Contribution to journal › Article
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Mark
Quantum mechanics in structure-based ligand design
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- Chapter in Book/Report/Conference proceeding › Book chapter
- 2011
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Mark
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
(
- Contribution to journal › Article