| Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field A Weis, K Katebzadeh, P Söderhjelm, I Nilsson, U Ryde Journal of medicinal chemistry 49 (22), 6596-6606, 2006 | 283 | 2006 |
| Ligand-binding affinity estimates supported by quantum-mechanical methods U Ryde, P Soderhjelm Chemical Reviews 116 (9), 5520-5566, 2016 | 254 | 2016 |
| On the convergence of QM/MM energies LH Hu, P Söderhjelm, U Ryde Journal of Chemical Theory and Computation 7 (3), 761-777, 2011 | 203 | 2011 |
| How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations P Söderhjelm, U Ryde The Journal of Physical Chemistry A 113 (3), 617-627, 2009 | 118 | 2009 |
| 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 | 102 | 2013 |
| Effect of geometry optimizations on QM-cluster and QM/MM studies of reaction energies in proteins S Sumner, P Soderhjelm, U Ryde Journal of chemical theory and computation 9 (9), 4205-4214, 2013 | 94 | 2013 |
| On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution K Aidas, A Møgelhøj, EJK Nilsson, MS Johnson, KV Mikkelsen, ... The Journal of chemical physics 128 (19), 2008 | 93 | 2008 |
| Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations LH Hu, P Soderhjelm, U Ryde Journal of Chemical Theory and Computation 9 (1), 640-649, 2013 | 92 | 2013 |
| Ligand affinities estimated by quantum chemical calculations P Soderhjelm, J Kongsted, U Ryde Journal of Chemical Theory and Computation 6 (5), 1726-1737, 2010 | 91 | 2010 |
| How accurate are continuum solvation models for drug-like molecules? J Kongsted, P Söderhjelm, U Ryde Journal of Computer-Aided Molecular Design 23, 395-409, 2009 | 89 | 2009 |
| 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 28, 375-400, 2014 | 85 | 2014 |
| Protein influence on electronic spectra modeled by multipoles and polarizabilities P Söderhjelm, C Husberg, A Strambi, M Olivucci, U Ryde Journal of Chemical Theory and Computation 5 (3), 649-658, 2009 | 82 | 2009 |
| QM/MM− PBSA method to estimate free energies for reactions in proteins M Kaukonen, P Soderhjelm, J Heimdal, U Ryde The Journal of Physical Chemistry B 112 (39), 12537-12548, 2008 | 69 | 2008 |
| 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 | 64 | 2011 |
| Calculation of protein− ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects P Söderhjelm, F Aquilante, U Ryde The Journal of Physical Chemistry B 113 (32), 11085-11094, 2009 | 64 | 2009 |
| Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase P Söderhjelm, U Ryde Journal of Molecular Structure: THEOCHEM 770 (1-3), 199-219, 2006 | 63 | 2006 |
| Locating binding poses in protein-ligand systems using reconnaissance metadynamics P Söderhjelm, GA Tribello, M Parrinello Proceedings of the National Academy of Sciences 109 (14), 5170-5175, 2012 | 58 | 2012 |
| Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level MA Olsson, P Söderhjelm, U Ryde Journal of Computational Chemistry 37 (17), 1589-1600, 2016 | 52 | 2016 |
| The geometry of protein hydration F Persson, P Söderhjelm, B Halle The Journal of Chemical Physics 148 (21), 2018 | 51 | 2018 |
| Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations M Kaukonen, P Söderhjelm, J Heimdal, U Ryde Journal of Chemical Theory and Computation 4 (6), 985-1001, 2008 | 51 | 2008 |
