| 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 | 3939 | 2015 |
| 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 | 271 | 2020 |
| 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 | 255 | 2010 |
| How to obtain statistically converged MM/GBSA results S Genheden, ULF Ryde Journal of computational chemistry 31 (4), 837-846, 2010 | 251 | 2010 |
| 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 | 204 | 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 | 184 | 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 | 171 | 2010 |
| 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 | 121 | 2013 |
| 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 | 107 | 2012 |
| Will molecular dynamics simulations of proteins ever reach equilibrium? S Genheden, U Ryde Physical Chemistry Chemical Physics 14 (24), 8662-8677, 2012 | 103 | 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 | 96 | 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 | 90 | 2011 |
| 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 | 89 | 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 | 86 | 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 | 85 | 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 | 73 | 2016 |
| 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 | 72 | 2014 |
| 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 | 70 | 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 | 65 | 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 | 62 | 2012 |
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Bestätigte E-Mail-Adresse bei astrazeneca.com