Samuel Genheden (Former)
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- 2017
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Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
(
- Contribution to journal › Article
- 2014
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
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- Contribution to journal › Article
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Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
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- Contribution to journal › Article
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Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
(
- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
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- Contribution to journal › Article
- 2013
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Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
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- Contribution to journal › Article
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Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
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- Contribution to journal › Article
- 2012
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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
Transferability of conformational dependent charges from protein simulations
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- Contribution to journal › Article
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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
Will molecular dynamics simulations of proteins ever reach equilibrium?
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- Contribution to journal › Article
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Mark
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
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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
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
Are homology models sufficiently good for free-energy simulations?
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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
Quantum mechanics in structure-based ligand design
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- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
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- Contribution to journal › Article
- 2011
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Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
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- Contribution to journal › Article
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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
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
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.
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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
-
Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
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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
How to obtain statistically converged MM/GBSA results.
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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
-
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
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
(
- Contribution to journal › Article
- 2009
-
Mark
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
(
- Contribution to journal › Article