Samuel Genheden
Samuel Genheden
R&D AstraZeneca, Gothenburg
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
S Genheden, U Ryde
Expert opinion on drug discovery 10 (5), 449-461, 2015
Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3
C Diehl, O Engstrom, T Delaine, M Håkansson, S Genheden, K Modig, ...
Journal of the American Chemical Society 132 (41), 14577-14589, 2010
How to obtain statistically converged MM/GBSA results
S Genheden, ULF Ryde
Journal of computational chemistry 31 (4), 837-846, 2010
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
S Genheden, A Thakkar, V Chadimová, JL Reymond, O Engkvist, ...
Journal of cheminformatics 12 (1), 70, 2020
The normal-mode entropy in the MM/GBSA method: effect of system truncation, buffer region, and dielectric constant
S Genheden, O Kuhn, P Mikulskis, D Hoffmann, U Ryde
Journal of chemical information and modeling 52 (8), 2079-2088, 2012
The carbohydrate-binding site in galectin-3 is preorganized to recognize a sugarlike framework of oxygens: ultra-high-resolution structures and water dynamics
K Saraboji, M Håkansson, S Genheden, C Diehl, J Qvist, U Weininger, ...
Biochemistry 51 (1), 296-306, 2012
An MM/3D-RISM approach for ligand binding affinities
S Genheden, T Luchko, S Gusarov, A Kovalenko, U Ryde
The Journal of Physical Chemistry B 114 (25), 8505-8516, 2010
Comparison of end‐point continuum‐solvation methods for the calculation of protein–ligand binding free energies
S Genheden, U Ryde
Proteins: Structure, Function, and Bioinformatics 80 (5), 1326-1342, 2012
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations
F Godschalk, S Genheden, P Söderhjelm, U Ryde
Physical Chemistry Chemical Physics 15 (20), 7731-7739, 2013
Will molecular dynamics simulations of proteins ever reach equilibrium?
S Genheden, U Ryde
Physical Chemistry Chemical Physics 14 (24), 8662-8677, 2012
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3
C Diehl, S Genheden, K Modig, U Ryde, M Akke
Journal of biomolecular NMR 45, 157-169, 2009
Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA
S Genheden, I Nilsson, U Ryde
Journal of chemical information and modeling 51 (4), 947-958, 2011
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
P Mikulskis, D Cioloboc, M Andrejić, S Khare, J Brorsson, S Genheden, ...
Journal of Computer-Aided Molecular Design, 1-26, 2014
Comparison of the efficiency of the LIE and MM/GBSA methods to calculate ligand-binding energies
S Genheden, U Ryde
Journal of chemical theory and computation 7 (11), 3768-3778, 2011
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations
S Genheden, U Ryde
Journal of computational chemistry 32 (2), 187-195, 2011
A large-scale test of free-energy simulation estimates of protein–ligand binding affinities
P Mikulskis, S Genheden, U Ryde
Journal of chemical information and modeling 54 (10), 2794-2806, 2014
Sphingolipids contribute to acetic acid resistance in Zygosaccharomyces bailii
L Lindahl, S Genheden, LA Eriksson, L Olsson, M Bettiga
Biotechnology and bioengineering 113 (4), 744-753, 2016
G protein coupled receptor interactions with cholesterol deep in the membrane
S Genheden, JW Essex, AG Lee
Biochimica et Biophysica Acta (BBA)-Biomembranes 1859 (2), 268-281, 2017
Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration
S Genheden, P Mikulskis, LH Hu, J Kongsted, P Söderhjelm, U Ryde
Journal of the American Chemical Society 133 (33), 13081-13092, 2011
Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods
P Mikulskis, S Genheden, P Rydberg, L Sandberg, L Olsen, U Ryde
Journal of computer-aided molecular design 26, 527-541, 2012
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