| 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 | 3432 | 2015 |
| MOLCAS: a program package for computational chemistry G Karlström, R Lindh, PÅ Malmqvist, BO Roos, U Ryde, V Veryazov, ... Computational Materials Science 28 (2), 222-239, 2003 | 1908 | 2003 |
| Comparison of methods for deriving atomic charges from the electrostatic potential and moments E Sigfridsson, U Ryde Journal of Computational Chemistry 19 (4), 377-395, 1998 | 455 | 1998 |
| 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 |
| Structure, strain, and reorganization energy of blue copper models in the protein U Ryde, MHM Olsson International Journal of Quantum Chemistry 81 (5), 335-347, 2001 | 258 | 2001 |
| Performance of density functionals for first row transition metal systems KP Jensen, BO Roos, U Ryde The Journal of chemical physics 126 (1), 2007 | 257 | 2007 |
| Ligand-binding affinity estimates supported by quantum-mechanical methods U Ryde, P Soderhjelm Chemical Reviews 116 (9), 5520-5566, 2016 | 254 | 2016 |
| 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 | 252 | 2010 |
| How to obtain statistically converged MM/GBSA results S Genheden, ULF Ryde Journal of computational chemistry 31 (4), 837-846, 2010 | 242 | 2010 |
| On the role of the axial ligand in heme proteins: a theoretical study P Rydberg, E Sigfridsson, U Ryde JBIC Journal of Biological Inorganic Chemistry 9, 203-223, 2004 | 229 | 2004 |
| The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations U Ryde Journal of computer-aided molecular design 10, 153-164, 1996 | 222 | 1996 |
| How O2 binds to heme: reasons for rapid binding and spin inversion KP Jensen, U Ryde Journal of Biological Chemistry 279 (15), 14561-14569, 2004 | 208 | 2004 |
| Theoretical prediction of the Co− C bond strength in cobalamins KP Jensen, U Ryde The Journal of Physical Chemistry A 107 (38), 7539-7545, 2003 | 206 | 2003 |
| 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 |
| Structures of the high-valent metal-ion haem–oxygen intermediates in peroxidases, oxygenases and catalases HP Hersleth, U Ryde, P Rydberg, CH Görbitz, KK Andersson Journal of inorganic biochemistry 100 (4), 460-476, 2006 | 199 | 2006 |
| The cupric geometry of blue copper proteins is not strained U Ryde, MHM Olsson, K Pierloot, BO Roos Journal of molecular biology 261 (4), 586-596, 1996 | 193 | 1996 |
| 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 | 190 | 2012 |
| Relation between the structure and spectroscopic properties of blue copper proteins K Pierloot, JOA De Kerpel, U Ryde, MHM Olsson, BO Roos Journal of the American Chemical Society 120 (50), 13156-13166, 1998 | 182 | 1998 |
| 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 | 179 | 2012 |
| Quantum mechanical free energy barrier for an enzymatic reaction TH Rod, U Ryde Physical review letters 94 (13), 138302, 2005 | 170 | 2005 |
