Javier Luque

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Modesto OrozcoProfessor of Biochemistry, Universtity of BarcelonaCorreu electrònic verificat a irbbarcelona.org
Xavier BarrilICREA Research Professor, University of BarcelonaCorreu electrònic verificat a ub.edu
Diego Muñoz-TorreroFull Professor, Faculty of Pharmacy and Food Sciences, University of BarcelonaCorreu electrònic verificat a ub.edu
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETCorreu electrònic verificat a qi.fcen.uba.ar
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresCorreu electrònic verificat a qi.fcen.uba.ar
Ignacio Soteras GutiérrezData Analytics mentorCorreu electrònic verificat a ubiqum.com
Josep Ll. GelpíProfessor of Biochemistry. University of Barcelona - BSC - INB - ELIXIR-ESCorreu electrònic verificat a ub.edu
Jordi Juárez JiménezUniversitat de BarcelonaCorreu electrònic verificat a ub.edu
Alberto PerezUniversity of Florida, Department of ChemistryCorreu electrònic verificat a chem.ufl.edu
Cristiano Viappianiprofessore di fisica applicata, Università di ParmaCorreu electrònic verificat a unipr.it
Carles GaldeanoSerra Hunter Lecturer Professor at University of BarcelonaCorreu electrònic verificat a ub.edu
Jordi Munoz-MuriedasUCBCorreu electrònic verificat a ucb.com
Manuel RuedaCentro Nacional de Análisis Genómico, CNAG-CRGCorreu electrònic verificat a crg.eu
Carlos AlemánUniversitat Politècnica de CatalunyaCorreu electrònic verificat a upc.edu
francesca SpyrakisCorreu electrònic verificat a unipr.it
Bego Hernández OlasagarreBioinformaticianCorreu electrònic verificat a fundacioace.com
Susana Kalko (ORCID:0000-0002-670...Senior Clinical Data Coordinator at VHIRCorreu electrònic verificat a vhir.org
François DehezCNRS , University of LorraineCorreu electrònic verificat a univ-lorraine.fr
Chris ChipotUniversity of Lorraine — University of Illinois, Urbana-ChampaignCorreu electrònic verificat a Univ-Lorraine.fr
Martino BolognesiProfessor of Biochemistry, University of MilanoCorreu electrònic verificat a unimi.it

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Javier Luque

University of Barcelona - Institut of Biomedicine

Correu electrònic verificat a ub.edu - Pàgina d'inici

Biomolecular simulation - Computational chemistry - Drug design


Títol Ordena per cites Ordena per any Ordena per títol	Citada per Citada per	Any
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, 343-345, 2000	872	2000
Theoretical methods for the description of the solvent effect in biomolecular systems M Orozco, FJ Luque Chemical Reviews 100 (11), 4187-4226, 2000	735	2000
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	353	1996
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	310	1998
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	301	2007
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	287	2011
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	269	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	265	1999
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	244	2000
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	243	2006
Frontiers in molecular dynamics simulations of DNA A Pérez, FJ Luque, M Orozco Accounts of chemical research 45 (2), 196-205, 2012	239	2012
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	239	2005
Binding site detection and druggability index from first principles J Seco, FJ Luque, X Barril Journal of medicinal chemistry 52 (8), 2363-2371, 2009	233	2009
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	228	2011
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	227	2008
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	221	2009
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution Part 1. Cytosine SA Trygubenko, TV Bogdan, M Rueda, M Orozco, FJ Luque, J Šponer, ... Physical Chemistry Chemical Physics 4 (17), 4192-4203, 2002	212	2002
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	212	1993
Donepezil–tacrine hybrid related derivatives as new dual binding site inhibitors of AChE D Alonso, I Dorronsoro, L Rubio, P Munoz, E García-Palomero, ... Bioorganic & medicinal chemistry 13 (24), 6588-6597, 2005	197	2005
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	194	2011

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