Javier Luque
Javier Luque
University of Barcelona - Institut of Biomedicine
Verified email at - Homepage
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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
Theoretical methods for the description of the solvent effect in biomolecular systems
M Orozco, FJ Luque
Chemical Reviews 100 (11), 4187-4226, 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
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
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
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
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
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
Frontiers in molecular dynamics simulations of DNA
A Pérez, FJ Luque, M Orozco
Accounts of chemical research 45 (2), 196-205, 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
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
Binding site detection and druggability index from first principles
J Seco, FJ Luque, X Barril
Journal of medicinal chemistry 52 (8), 2363-2371, 2009
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
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
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
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
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
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
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
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
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