| Frontier bonds in QM/MM methods: A comparison of different approaches N Reuter, A Dejaegere, B Maigret, M Karplus The Journal of Physical Chemistry A 104 (8), 1720-1735, 2000 | 509 | 2000 |
| Allostery in its many disguises: from theory to applications SJ Wodak, E Paci, NV Dokholyan, IN Berezovsky, A Horovitz, J Li, ... Structure 27 (4), 566-578, 2019 | 300 | 2019 |
| Theoretical Evaluation of pKa in Phosphoranes: Implications for Phosphate Ester Hydrolysis X Lopez, M Schaefer, A Dejaegere, M Karplus Journal of the American Chemical Society 124 (18), 5010-5018, 2002 | 152 | 2002 |
| Protein/ligand binding free energies calculated with quantum mechanics/molecular mechanics F Gräter, SM Schwarzl, A Dejaegere, S Fischer, JC Smith The Journal of Physical Chemistry B 109 (20), 10474-10483, 2005 | 142 | 2005 |
| The importance of quadrupolar interactions in molecular recognition processes involving a phenyl group M Luhmer, K Bartik, AP Dejaegere, P Bovy, J Reisse Bulletin de la Société chimique de France 131 (5), 603-606, 1994 | 112 | 1994 |
| Protein–protein recognition and interaction hot spots in an antigen–antibody complex: free energy decomposition identifies “efficient amino acids” V Lafont, M Schaefer, RH Stote, D Altschuh, A Dejaegere Proteins: Structure, Function, and Bioinformatics 67 (2), 418-434, 2007 | 108 | 2007 |
| Dual specificity of the interfacial inhibitor brefeldin a for arf proteins and sec7 domains JC Zeeh, M Zeghouf, C Grauffel, B Guibert, E Martin, A Dejaegere, ... Journal of biological chemistry 281 (17), 11805-11814, 2006 | 104 | 2006 |
| KAT2A/KAT2B-targeted acetylome reveals a role for PLK4 acetylation in preventing centrosome amplification M Fournier, M Orpinell, C Grauffel, E Scheer, JM Garnier, T Ye, V Chavant, ... Nature communications 7 (1), 13227, 2016 | 90 | 2016 |
| Nucleophilic attack on phosphate diesters: a density functional study of in− line reactivity in dianionic, monoanionic, and neutral systems X Lopez, A Dejaegere, F Leclerc, DM York, M Karplus The Journal of Physical Chemistry B 110 (23), 11525-11539, 2006 | 90 | 2006 |
| Dianionic pentacoordinate species in the base-catalyzed hydrolysis of ethylene and dimethyl phosphate A Dejaegere, C Lim, M Karplus Journal of the American Chemical Society 113 (11), 4353-4355, 1991 | 89 | 1991 |
| Hydrolysis rate difference between cyclic and acyclic phosphate esters: solvation versus strain A Dejaegere, M Karplus Journal of the American Chemical Society 115 (12), 5316-5317, 1993 | 86 | 1993 |
| Critical role of desolvation in the binding of 20-hydroxyecdysone to the ecdysone receptor C Browning, E Martin, C Loch, JM Wurtz, D Moras, RH Stote, ... Journal of biological chemistry 282 (45), 32924-32934, 2007 | 84 | 2007 |
| Phosphate ester hydrolysis: calculation of gas-phase reaction paths and solvation effects A Dejaegere, X Liang, M Karplus Journal of the Chemical Society, Faraday Transactions 90 (12), 1763-1770, 1994 | 83 | 1994 |
| The “Phantom Effect” of the Rexinoid LG100754: structural and functional insights Y Sato, N Ramalanjaona, T Huet, N Potier, J Osz, P Antony, C Peluso-Iltis, ... PloS one 5 (11), e15119, 2010 | 82 | 2010 |
| Density functional study of ribose and deoxyribose chemical shifts AP Dejaegere, DA Case The Journal of Physical Chemistry A 102 (27), 5280-5289, 1998 | 79 | 1998 |
| Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: Application of Hammond and anti-Hammond postulates to understand hydrolysis in solution X Lopez, A Dejaegere, M Karplus Journal of the American Chemical Society 123 (47), 11755-11763, 2001 | 62 | 2001 |
| Recurrent activating mutations of PPARγ associated with luminal bladder tumors N Rochel, C Krucker, L Coutos-Thévenot, J Osz, R Zhang, E Guyon, ... Nature communications 10 (1), 253, 2019 | 56 | 2019 |
| Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A X Lopez, DM York, A Dejaegere, M Karplus International Journal of Quantum Chemistry 86 (1), 10-26, 2002 | 54 | 2002 |
| Structural insights into the molecular mechanism of vitamin D receptor activation by lithocholic acid involving a new mode of ligand recognition AY Belorusova, J Eberhardt, N Potier, RH Stote, A Dejaegere, N Rochel Journal of Medicinal Chemistry 57 (11), 4710-4719, 2014 | 51 | 2014 |
| On the affinity regulation of the metal-ion-dependent adhesion sites in integrins ES Sebastian, JM Mercero, RH Stote, A Dejaegere, FP Cossío, X Lopez Journal of the American Chemical Society 128 (11), 3554-3563, 2006 | 50 | 2006 |
