Samuel Genheden (Former)

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2017
Mark Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
Manzoni, Francesco ^LU ; Uranga, Jon ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2017) In Journal of Chemical Information and Modeling 57(11). p.2865-2873
- Contribution to journal › Article
2014
Mark Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius ^LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim ^LU ; Genheden, Samuel ^LU ; Mata, Ricardo A ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2014) In Journal of Computer-Aided Molecular Design 28(4). p.375-400
- Contribution to journal › Article
Mark Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2014) In Journal of Molecular Modeling 20(6). p.2273-2273
- Contribution to journal › Article
Mark Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
Genheden, Samuel ^LU ; Akke, Mikael ^LU and Ryde, Ulf ^LU (2014) In Journal of Chemical Theory and Computation 10(1). p.432-438
- Contribution to journal › Article
Mark A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2014) In Journal of Chemical Information and Modeling 54(10). p.2794-2806
- Contribution to journal › Article
2013
Mark Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
Irani, Mehdi ^LU ; Törnvall, Ulrika ^LU ; Genheden, Samuel ^LU ; Wittrup Larsen, Marianne ; Hatti-Kaul, Rajni ^LU and Ryde, Ulf ^LU (2013) In Biochemistry 52(7). p.1280-1289
- Contribution to journal › Article
Mark Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
Godschalk, Frithjof ; Genheden, Samuel ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2013) In Physical Chemistry Chemical Physics 15(20). p.7731-7739
- Contribution to journal › Article
2012
Mark Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
Genheden, Samuel ^LU and Ryde, Ulf ^LU (2012) In Proteins 80(5). p.1326-1342
- Contribution to journal › Article
Mark A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Wichmann, Karin and Ryde, Ulf ^LU (2012) In Journal of Computational Chemistry 33(12). p.1179-1189
- Contribution to journal › Article
Mark Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Rydberg, Patrik ^LU ; Sandberg, Lars ; Olsen, Lars and Ryde, Ulf ^LU (2012) In Journal of Computer-Aided Molecular Design 26(5). p.527-541
- Contribution to journal › Article

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