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E
Cubero, E, Guimil-Garcia R, Luque FJ, Eritja R, Orozco M.  2001.  The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine. Nucleic acids research. 29(12):2522-2534. Abstract
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
D
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
Brancolini, G, Migliore A, Corni S, Fuentes-Cabrera M, Luque FJ, Di Felice R.  2013.  Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines. ACS Nano. 7:9396-9406.
Bidon-Chanal, A, Marti MA, Estrin DA, Luque FJ.  2007.  Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis. Journal of the American Chemical Society. 129(21):6782-6788. Abstract
Alonso, D, Dorronsoro I, Rubio L, Munoz P, Garcia-Palomero E, Monte DM, Bidon-Chanal A, Orozco M, Luque FJ, Castro A et al..  2005.  Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE. Bioorganic & medicinal chemistry. 13(24):6588-6597. Abstract
Soliva, R, Garcia GR, Blas JR, Eritja R, Asensio JL, Gonzalez C, Luque FJ, Orozco M.  2000.  DNA-triplex stabilizing properties of 8-aminoguanine. Nucleic acids research. 28(22):4531-4539. Abstract
Faustino, I, Curutchet C, Luque JF, Orozco M.  2014.  The DNA-forming properties of 6-selenoguanine. Phys. Chem. Chem. Phys.. 16:1101-1110. Abstract
Gallego, J, Luque FJ, Orozco M, Burgos C, Alvarez-Builla J, Rodrigo MM, Gago F.  1994.  DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions. Journal of medicinal chemistry. 37(11):1602-1609. Abstract
Curutchet, C, Orozco M, Luque FJ, Mennucci B, Tomasi J.  2006.  Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. Journal of Computational Chemistry. 27(15):1769-1780. Abstract
Munoz-Ruiz, P, Rubio L, Garcia-Palomero E, Dorronsoro I, del Monte-Millan M, Valenzuela R, Usan P, de Austria C, Bartolini M, Andrisano V et al..  2005.  Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease. Journal of medicinal chemistry. 48(23):7223-7233. Abstract
Soteras, I, Curutchet C, Bidon-Chanal A, Dehez F, Angyan JG, Orozco M, Chipot C, Luque FJ.  2007.  Derivation of distributed models of atomic polarizability for molecular Simulations. Journal of Chemical Theory and Computation. 3(6):1901-1913. Abstract
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
C
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
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
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
Orozco, M, Luque FJ.  1997.  Computer-assisted drug design: current status and future trends. Methods and findings in experimental and clinical pharmacology. 19 Suppl A:33-35.
Rodríguez-Amigo, B, Delcanale P, Rotger G, Juárez-Jiménez J, Abbruzzetti S, Summer A, Agut M, Luque F.J, Nonell S, Viappiani C.  2015.  The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry. Journal of Dairy Science. 98:89-94. Abstract
Spyrakis, F, Lucas F, Bidon-Chanal A, Viappiani C, Guallar V, Luque FJ.  2013.  Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1957-1967.
Gabba, M, Abbruzzetti S, Spyrakis F, Forti F, Bruno S, Mozzarelli A, Luque FJ, Viappiani C, Cozzini P, Nardini M et al..  2013.  CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin. Plos One. 8:e49770.
Gelpi, JL, Kalko SG, Barril X, Cirera J, de Cruz LX, Luque FJ, Orozco M.  2001.  Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract
Soliva, R, Luque FJ, Orozco M.  1999.  Can G-C Hoogsteen-wobble pairs contribute to the stability of d(G. C-C) triplexes? Nucleic acids research. 27(11):2248-2255. Abstract
B
Kielland, N, Catti F, Bello D, Isambert N, Soteras I, Luque FJ, Lavilla R.  2010.  Boron-Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines. Chemistry (Weinheim an der Bergstrasse, Germany). Abstract
Seco, J, Luque FJ, Barril X.  2009.  Binding site detection and druggability index from first principles. Journal of medicinal chemistry. 52(8):2363-2371. Abstract
Gallego, J, Luque FJ, Orozco M, Gago F.  1994.  Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs. Journal of Biomolecular Structure & Dynamics. 12(1):111-129. Abstract