| Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism A Crespo, MA Martí, SG Kalko, A Morreale, M Orozco, JL Gelpi, FJ Luque, ... Journal of the American Chemical Society 127 (12), 4433-4444, 2005 | 141 | 2005 |
| Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and … JL Marco, C de los Rı́os, AG Garcı́a, M Villarroya, MC Carreiras, C Martins, ... Bioorganic & medicinal chemistry 12 (9), 2199-2218, 2004 | 131 | 2004 |
| Continuum solvation models: Dissecting the free energy of solvation FJ Luque, C Curutchet, J Munoz-Muriedas, A Bidon-Chanal, I Soteras, ... Physical Chemistry Chemical Physics 5 (18), 3827-3836, 2003 | 114 | 2003 |
| Cooperativity between T cell receptor complexes revealed by conformational mutants of CD3ɛ N Martínez-Martín, RM Risueño, A Morreale, I Zaldívar, ... Science signaling 2 (83), ra43-ra43, 2009 | 110 | 2009 |
| The principle of maximum chiral discrimination: chiral recognition in permethyl-β-cyclodextrin KB Lipkowitz, R Coner, MA Peterson, A Morreale, J Shackelford The Journal of Organic Chemistry 63 (3), 732-745, 1998 | 74 | 1998 |
| Potential energy surface of cyclooctatetraene JL Andrés, O Castaño, A Morreale, R Palmeiro, R Gomperts The Journal of chemical physics 108 (1), 203-207, 1998 | 73 | 1998 |
| MM-ISMSA: an ultrafast and accurate scoring function for protein–protein docking J Klett, A Nunez-Salgado, HG Dos Santos, A Cortes-Cabrera, A Perona, ... Journal of Chemical Theory and Computation 8 (9), 3395-3408, 2012 | 66 | 2012 |
| Tubulin-based structure-affinity relationships for antimitotic Vinca alkaloids C Coderch, A Morreale, F Gago Anti-Cancer Agents in Medicinal Chemistry (Formerly Current Medicinal …, 2012 | 62 | 2012 |
| Novel HLA-B27-restricted epitopes from Chlamydia trachomatis generated upon endogenous processing of bacterial proteins suggest a role of molecular mimicry in reactive arthritis C Alvarez-Navarro, JJ Cragnolini, HG Dos Santos, E Barnea, A Admon, ... Journal of Biological Chemistry 288 (36), 25810-25825, 2013 | 59 | 2013 |
| Computational study on the difference between the Co–C bond dissociation energy in methylcobalamin and adenosylcobalamin N Dölker, A Morreale, F Maseras JBIC Journal of Biological Inorganic Chemistry 10, 509-517, 2005 | 59 | 2005 |
| The amino terminal domain from Mrt4 protein can functionally replace the RNA binding domain of the ribosomal P0 protein M Rodríguez-Mateos, D Abia, JJ García-Gómez, A Morreale, J de la Cruz, ... Nucleic acids research 37 (11), 3514-3521, 2009 | 55 | 2009 |
| First-in-class inhibitor of the T cell receptor for the treatment of autoimmune diseases A Borroto, D Reyes-Garau, MA Jiménez, E Carrasco, B Moreno, ... Science translational medicine 8 (370), 370ra184-370ra184, 2016 | 54 | 2016 |
| Insights into Nucleotide Recognition by Cell Division Protein FtsZ from a mant-GTP Competition Assay and Molecular Dynamics C Schaffner-Barbero, R Gil-Redondo, LB Ruiz-Avila, S Huecas, ... Biochemistry 49 (49), 10458-10472, 2010 | 54 | 2010 |
| Computational approaches to model ligand selectivity in drug design AR Ortiz, P Gomez-Puertas, A Leo-Macias, P Lopez-Romero, ... Current Topics in Medicinal Chemistry 6 (1), 41-55, 2006 | 49 | 2006 |
| Synthesis, biological assessment and molecular modeling of 14-aryl-10, 11, 12, 14-tetrahydro-9H-benzo [5, 6] chromeno [2, 3-b] quinolin-13-amines E Maalej, F Chabchoub, A Samadi, C De Los Ríos, A Perona, A Morreale, ... Bioorganic & medicinal chemistry letters 21 (8), 2384-2388, 2011 | 43 | 2011 |
| Pneumococcal phosphoglycerate kinase interacts with plasminogen and its tissue activator M Fulde, N Bernardo-García, M Rohde, N Nachtigall, R Frank, ... Thrombosis and haemostasis 112 (03), 401-416, 2014 | 40 | 2014 |
| Interactions of bacterial cell division protein FtsZ with C8-substituted guanine nucleotide inhibitors. A combined NMR, biochemical and molecular modeling perspective F Marcelo, S Huecas, LB Ruiz-Avila, FJ Cañada, A Perona, A Poveda, ... Journal of the American Chemical Society 135 (44), 16418-16428, 2013 | 38 | 2013 |
| A new implicit solvent model for protein–ligand docking A Morreale, R Gil‐Redondo, AR Ortiz Proteins: Structure, Function, and Bioinformatics 67 (3), 606-616, 2007 | 37 | 2007 |
| Semisynthetic peptide–lipase conjugates for improved biotransformations O Romero, M Filice, B De Las Rivas, C Carrasco-Lopez, J Klett, ... Chemical communications 48 (72), 9053-9055, 2012 | 36 | 2012 |
| Protein-protein interaction antagonists as novel inhibitors of non-canonical polyubiquitylation J Scheper, M Guerra-Rebollo, G Sanclimens, A Moure, I Masip, ... PloS one 5 (6), e11403, 2010 | 36 | 2010 |
