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1
Di Pietro, O, Viayna E, Vicente-Garcia E, Bartolini M, Ramon R, Juarez-Jimenez J, Clos MV, Perez B, Andrisano V, Luque FJ et al..  2014.  1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies. European Journal of Medicinal Chemistry. 73
4
Brough, PA, Aherne W, Barril X, Borgognoni J, Boxall K, Cansfield JE, Cheung KM, Collins I, Davies NG, Drysdale MJ et al..  2008.  4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. Journal of medicinal chemistry. 51(2):196-218. Abstract
A
Curutchet, C, Poater J, Sola M, Elguero J.  2011.  Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles. Journal of Physical Chemistry A. 115(30):8571-8577. Abstract
Perez, A, Sponer J, Jurecka P, Hobza P, Luque FJ, Orozco M.  2005.  Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066. Abstract
Juárez-Jiménez, J, Barril X, Orozco M, Pouplana R, Luque JF.  2015.  Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. The Journal of Physical Chemistry B. 119:1164-1172. Abstract
C
Brough, PA, Barril X, Borgognoni J, Chene P, Davies NG, Davis B, Drysdale MJ, Dymock B, Eccles SA, Garcia-Echeverria C et al..  2009.  Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone. Journal of medicinal chemistry. 52(15):4794-4809. Abstract
Amat, M, Perez M, Llor N, Escolano C, Luque FJ, Molins E, Bosch J.  2004.  Conjugate additions to phenylglycinol-derived unsaturated delta-lactams. Enantioselective synthesis of uleine alkaloids. The Journal of organic chemistry. 69(25):8681-8693. Abstract
D
Noy, A, Meyer T, Rueda M, Ferrer C, Valencia A, Perez A, de la Cruz X, Lopez-Bes JM, Pouplana R, Fernandez-Recio J et al..  2006.  Data mining of molecular dynamics trajectories of nucleic acids. Journal of Biomolecular Structure & Dynamics. 23(4):447-456. Abstract
Hernandez, J, Estelrich J, Pouplana R.  1987.  Determination of the encapsulation efficiency in liposomes obtained by the 'extruder method'. Journal of microencapsulation. 4(4):315-320. Abstract
Perez, A, Luque FJ, Orozco M.  2007.  Dynamics of B-DNA on the microsecond time scale. Journal of the American Chemical Society. 129(47):14739-14745. Abstract
E
Rey-Carrizo, M, Barniol-Xicota M, Ma C, Frigole-Vivas M, Torres E, Naesens L, Llabres S, Juarez-Jimenez J, Luque FJ, DeGrado WF et al..  2014.  Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus. Journal of Medicinal Chemistry. 57
Novoa, E M, de Pouplana L R, Barril X, Orozco M.  2010.  Ensemble Docking from Homology Models. Journal of Chemical Theory and Computation. 6(8):2547-2557. Abstract
Bidon-Chanal, A, Fuertes A, Alonso D, Perez DI, Martinez A, Luque FJ, Medina M.  2013.  Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound pallinurin. European Journal of Medicinal Chemistry. 60:479-489.
Llabres, S, Vicente-Garcia E, Preciado S, Guiu C, Pouplana R, Lavilla R, Luque FJ.  2013.  Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process. Chemistry - A European Journal. 19:13355-13361.
Preciado, S, Vicente-Garcia E, Llabres S, Luque FJ, Rodolfo L.  2012.  Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation. Angew. Chem. Int. Ed.. 51
Duque, MD, Ma C, Torres E, Wang J, Naesens L, Juarez-Jimenez J, Camps P, Luque FJ, DeGrado WF, Lamb RA et al..  2011.  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus. Journal of medicinal chemistry. 54(8):2646-2657. Abstract
F
Perez, A, Luque FJ, Orozco M.  2012.  Frontiers in Molecular Dynamics Simulations of DNA. Acc. Chem. Res.. 45
G
Svozil, D, Sponer JE, Marchan I, Perez A, 3rd CTE, Forti F, Luque FJ, Orozco M, Sponer J.  2008.  Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids. The journal of physical chemistry.B. 112(27):8188-8197. Abstract
H
Munoz-Muriedas, J, Perspicace S, Bech N, Guccione S, Orozco M, Luque FJ.  2005.  Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient. Journal of computer-aided molecular design. 19(6):401-419. Abstract
I
Sharp, SY, Prodromou C, Boxall K, Powers MV, Holmes JL, Box G, Matthews TP, Cheung KM, Kalusa A, James K et al..  2007.  Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues. Molecular cancer therapeutics. 6(4):1198-1211. Abstract
L
Huertas, O, Poater J, Fuentes-Cabrera M, Orozco M, Sola M, Luque FJ.  2006.  Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. The journal of physical chemistry.A. 110(44):12249-12258. Abstract
M
Estelrich, J, Pouplana R.  1987.  Measurement of a glycoprotein with blood group A activity by light scattering. Journal of Biochemical and Biophysical Methods. 14(3):119-126. Abstract
Singh, S, Thakur N, Oliveira A, Petruk AA, Hade MD, Sethi D, Bidon-Chanal A, Marti MA, Datta H, Parkesh R et al..  2014.  Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling. Journal of Biological Chemistry. 289
Perissinotti, LL, Marti MA, Doctorovich F, Luque FJ, Estrin DA.  2008.  A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion. Biochemistry. 47(37):9793-9802. Abstract
Campanera, JM, Pouplana R.  2010.  MMPBSA decomposition of the binding energy throughout a molecular dynamics simulation of amyloid-beta (Abeta(10-35)) aggregation. Molecules (Basel, Switzerland). 15(4):2730-2748. Abstract