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2012
On the estimation of ligand binding affinities Genheden, Samuel ^LU (2012)
- Thesis › Doctoral thesis (compilation)
2011
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA. Genheden, Samuel ^LU ; Nilsson, Ingemar and Ryde, Ulf ^LU (2011) In Journal of Chemical Information and Modeling 51(Online March 18, 2011). p.947-958
- Contribution to journal › Article
A QM/MM study of the binding of RAPTA ligands to cathepsin B Ciancetta, Antonella ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computer-Aided Molecular Design 25(8). p.729-742
- Contribution to journal › Article
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations. Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computational Chemistry 32(2). p.187-195
- Contribution to journal › Article
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model. Genheden, Samuel ^LU (2011) In Journal of Computer-Aided Molecular Design 25(11). p.1085-1093
- Contribution to journal › Article
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Chemical Theory and Computation 7(11). p.3768-3778
- Contribution to journal › Article
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration Genheden, Samuel ^LU ; Mikulskis, Paulius ^LU ; Hu, LiHong ^LU ; Kongsted, Jacob ; Söderhjelm, Pär and Ryde, Ulf ^LU (2011) In Journal of the American Chemical Society 133(33). p.13081-13092
- Contribution to journal › Article
2010
An MM/3D-RISM approach for ligand binding affinities. Genheden, Samuel ^LU ; Luchko, Tyler ; Gusarov, Sergey ^LU ; Kovalenko, Andriy and Ryde, Ulf ^LU (2010) In The Journal of Physical Chemistry Part B 114(25). p.8505-8516
- Contribution to journal › Article
Nonpolar Solvation Free Energies of Protein-Ligand Complexes Genheden, Samuel ^LU ; Kongsted, Jacob ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2010) In Journal of Chemical Theory and Computation 6(11). p.3558-3568
- Contribution to journal › Article
How to obtain statistically converged MM/GBSA results. Genheden, Samuel ^LU and Ryde, Ulf ^LU (2010) In Journal of Computational Chemistry 31(Online 13 Jul 2009). p.837-846
- Contribution to journal › Article