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1986
Montero, MT, Pouplana R, Valls O, Garcia S.  1986.  On the binding of cinmetacin and indomethacin to human serum albumin. The Journal of pharmacy and pharmacology. 38(12):925-927. Abstract
1993
Ruiz, J, Lopez M, Mila J, Lozoya E, Lozano JJ, Pouplana R.  1993.  QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues. Journal of computer-aided molecular design. 7(2):183-198. Abstract
1999
Camps, P, Achab ER, Gorbig DM, Morral J, Munoz-Torrero D, Badia A, Banos EJ, Vivas NM, Barril X, Orozco M et al..  1999.  Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 42(17):3227-3242. Abstract
2000
Camps, P, Achab ER, Morral J, Munoz-Torrero D, Badia A, Banos JE, Vivas NM, Barril X, Orozco M, Luque FJ.  2000.  New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 43(24):4657-4666. Abstract
2001
Avino, A, Morales JC, Frieden M, de la Torre BG, Garcia RG, Cubero E, Luque FJ, Orozco M, Azorin F, Eritja R.  2001.  Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation. Bioorganic & medicinal chemistry letters. 11(13):1761-1763. Abstract
Camps, P, Gomez E, Munoz-Torrero D, Badia A, Vivas NM, Barril X, Orozco M, Luque FJ.  2001.  Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors. Journal of medicinal chemistry. 44(26):4733-4736. Abstract
2002
Dvir, H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Munoz-Torrero D, Camps P, Rosenberry TL, Silman I et al..  2002.  3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates. Biochemistry. 41(9):2970-2981. Abstract
Munoz, J, Barril X, Hernandez B, Orozco M, Luque FJ.  2002.  Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index. Journal of computational chemistry. 23(5):554-563. Abstract
Blas, JR, Marquez M, Sessler JL, Luque FJ, Orozco M.  2002.  Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces. Journal of the American Chemical Society. 124(43):12796-12805. Abstract
2003
Luque, FJ, Curutchet C, Munoz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelpi JL, Orozco M.  2003.  Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. Abstract
Fradera, X, Marquez M, Smith BD, Orozco M, Luque FJ.  2003.  Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. The Journal of organic chemistry. 68(12):4663-4673. Abstract
Morreale, A, Gelpi JL, Luque FJ, Orozco M.  2003.  Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of computational chemistry. 24(13):1610-1623. Abstract
2004
Munoz-Muriedas, J, Lopez JM, Orozco M, Luque FJ.  2004.  Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease. Current pharmaceutical design. 10(25):3131-3140. Abstract
Dymock, B, Barril X, Beswick M, Collier A, Davies N, Drysdale M, Fink A, Fromont C, Hubbard RE, Massey A et al..  2004.  Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures. Bioorganic & medicinal chemistry letters. 14(2):325-328. Abstract
Marco, JL, de los Rios C, Garcia AG, Villarroya M, Carreiras MC, Martins C, Eleuterio A, Morreale A, Orozco M, Luque FJ.  2004.  Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors. Bioorganic & medicinal chemistry. 12(9):2199-2218. Abstract
Wright, L, Barril X, Dymock B, Sheridan L, Surgenor A, Beswick M, Drysdale M, Collier A, Massey A, Davies N et al..  2004.  Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chemistry & biology. 11(6):775-785. Abstract
Martin-Santamaria, S, Munoz-Muriedas J, Luque FJ, Gago F.  2004.  Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. Journal of medicinal chemistry. 47(18):4471-4482. Abstract
Barril, X, Hubbard RE, Morley SD.  2004.  Virtual screening in structure-based drug discovery. Mini reviews in medicinal chemistry. 4(7):779-791. Abstract
Morreale, A, de la Cruz X, Meyer T, Gelpi JL, Luque FJ, Orozco M.  2004.  Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories? Proteins. 57(3):458-467. 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
2005
Curutchet, C, Mennucci B.  2005.  Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. Journal of the American Chemical Society. 127(47):16733-16744. Abstract
Morreale, A, de la Cruz X, Meyer T, Gelpi JL, Luque FJ, Orozco M.  2005.  Partition of protein solvation into group contributions from molecular dynamics simulations. Proteins. 58(1):101-109. Abstract
Crespo, A, Marti MA, Kalko SG, Morreale A, Orozco M, Gelpi JL, Luque FJ, Estrin DA.  2005.  Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. Journal of the American Chemical Society. 127(12):4433-4444. Abstract
Noy, A, Perez A, Marquez M, Luque FJ, Orozco M.  2005.  Structure, recognition properties, and flexibility of the DNA.RNA hybrid. Journal of the American Chemical Society. 127(13):4910-4920. Abstract
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