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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
3
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
A
Vazquez-Mayagoita, A, Huertas O, Fuentes-Cabrera M, Sumpter BG, Orozco M, Luque FJ.  2008.  Ab initio study of naphtho-homologated DNA bases. The journal of physical chemistry.B. 112(7):2179-2186. Abstract
Vazquez-Mayagoitia, A, Huertas O, Brancolini G, Migliore A, Sumpter BG, Orozco M, Luque FJ, Felice DR, Fuentes-Cabrera M.  2009.  Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. The journal of physical chemistry.B. 113(43):14465-14472. 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
Kolar, M, Fanfrlik J, Lepsik M, Forti F, Luque FJ, Hobza P.  2013.  Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
B
Huertas, O, Blas JR, Soteras I, Orozco M, Luque FJ.  2006.  Benzoderivatives of nucleic acid bases as modified DNA building blocks. The journal of physical chemistry.A. 110(2):510-518. Abstract
Camps, P, Gomez E, Munoz-Torrero D, Badia A, Clos M V, Curutchet C, Munoz-Muriedas J, Luque FJ.  2006.  Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole. Journal of Medicinal Chemistry. 49(23):6833-6840. 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
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
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
C
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
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
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.
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.
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.
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
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
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
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
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
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
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
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
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