| Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects” Miertus S … FJ Luque, JM López, M Orozco Theoretical Chemistry Accounts 103 (3), 343-345, 2000 | 1031 | 2000 |
| Theoretical methods for the description of the solvent effect in biomolecular systems M Orozco, FJ Luque Chemical Reviews 100 (11), 4187-4226, 2000 | 811 | 2000 |
| MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories P Schmidtke, A Bidon-Chanal, FJ Luque, X Barril Bioinformatics 27 (23), 3276-3285, 2011 | 433 | 2011 |
| Tautomerism and protonation of guanine and cytosine. Implications in the formation of hydrogen-bonded complexes C Colominas, FJ Luque, M Orozco Journal of the American Chemical Society 118 (29), 6811-6821, 1996 | 383 | 1996 |
| Dynamics of B-DNA on the microsecond time scale A Pérez, FJ Luque, M Orozco Journal of the American Chemical Society 129 (47), 14739-14745, 2007 | 327 | 2007 |
| Is polarization important in cation-π interactions? E Cubero, FJ Luque, M Orozco Proceedings of the National Academy of Sciences 95 (11), 5976-5980, 1998 | 326 | 1998 |
| Toward improved description of DNA backbone: revisiting epsilon and zeta torsion force field parameters M Zgarbová, FJ Luque, J Sponer, TE Cheatham III, M Otyepka, P Jurecka Journal of chemical theory and computation 9 (5), 2339-2354, 2013 | 325 | 2013 |
| Hydrogen bond versus anti-hydrogen bond: a comparative analysis based on the electron density topology E Cubero, M Orozco, P Hobza, FJ Luque The Journal of Physical Chemistry A 103 (32), 6394-6401, 1999 | 289 | 1999 |
| Binding site detection and druggability index from first principles J Seco, FJ Luque, X Barril Journal of medicinal chemistry 52 (8), 2363-2371, 2009 | 276 | 2009 |
| Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease P Muñoz-Ruiz, L Rubio, E García-Palomero, I Dorronsoro, ... Journal of medicinal chemistry 48 (23), 7223-7233, 2005 | 276 | 2005 |
| Frontiers in molecular dynamics simulations of DNA A Pérez, FJ Luque, M Orozco Accounts of chemical research 45 (2), 196-205, 2012 | 274 | 2012 |
| New tacrine− huperzine A hybrids (huprines): Highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease P Camps, R El Achab, J Morral, D Muñoz-Torrero, A Badia, JE Baños, ... Journal of medicinal chemistry 43 (24), 4657-4666, 2000 | 269 | 2000 |
| Novel donepezil-based inhibitors of acetyl-and butyrylcholinesterase and acetylcholinesterase-induced β-amyloid aggregation P Camps, X Formosa, C Galdeano, T Gómez, D Munoz-Torrero, ... Journal of medicinal chemistry 51 (12), 3588-3598, 2008 | 265 | 2008 |
| Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids … I Bolea, J Juarez-Jimenez, C de los Rı́os, M Chioua, R Pouplana, ... Journal of medicinal chemistry 54 (24), 8251-8270, 2011 | 257 | 2011 |
| Nature of base stacking: reference quantum‐chemical stacking energies in ten unique B‐DNA base‐pair steps J Šponer, P Jurečka, I Marchan, FJ Luque, M Orozco, P Hobza Chemistry–A European Journal 12 (10), 2854-2865, 2006 | 256 | 2006 |
| Merging ligand-based and structure-based methods in drug discovery: an overview of combined virtual screening approaches J Vázquez, M López, E Gibert, E Herrero, FJ Luque Molecules 25 (20), 4723, 2020 | 251 | 2020 |
| SCRF calculation of the effect of water on the topology of the molecular electrostatic potential FJ Luque, M Orozco, PK Bhadane, SR Gadre The Journal of Physical Chemistry 97 (37), 9380-9384, 1993 | 249 | 1993 |
| Pyrano[3,2-c]quinoline−6-Chlorotacrine Hybrids as a Novel Family of Acetylcholinesterase- and β-Amyloid-Directed Anti-Alzheimer Compounds P Camps, X Formosa, C Galdeano, D Munoz-Torrero, L Ramirez, ... Journal of medicinal chemistry 52 (17), 5365-5379, 2009 | 238 | 2009 |
| Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design P Schmidtke, FJ Luque, JB Murray, X Barril Journal of the American Chemical Society 133 (46), 18903-18910, 2011 | 232 | 2011 |
| On the performance of continuum solvation methods. A comment on “Universal approaches to solvation modeling” A Klamt, B Mennucci, J Tomasi, V Barone, C Curutchet, M Orozco, ... Accounts of chemical research 42 (4), 489-492, 2009 | 229 | 2009 |
Modesto OrozcoProfessor of Biochemistry, Universtity of Barcelona and Group Leader IRB BarcelonaVerified email at irbbarcelona.org
