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Journal Article
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
Brough, PA, Barril X, Beswick M, Dymock BW, Drysdale MJ, Wright L, Grant K, Massey A, Surgenor A, Workman P.  2005.  3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone. Bioorganic & medicinal chemistry letters. 15(23):5197-5201. Abstract
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
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
Barril, X, Beswick MC, Collier A, Drysdale MJ, Dymock BW, Fink A, Grant K, Howes R, Jordan AM, Massey A et al..  2006.  4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorganic & medicinal chemistry letters. 16(9):2543-2548. 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
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
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
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.
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
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
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
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
Caprasecca, S, Curutchet C, Mennucci B.  2013.  Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays. Journal of Physical Chemistry C. 117(24):12423-12431. Abstract
Curutchet, C, Mennucci B, Scholes GD, Beljonne D.  2008.  Does forster theory predict the rate of electronic energy transfer for a model dyad at low temperature? Journal of Physical Chemistry B. 112(12):3759-3766. 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
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
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.
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
Curutchet, C, Munoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B.  2009.  Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Journal of Chemical Theory and Computation. 5(7):1838-1848. Abstract
Curutchet, C, Novoderezhkin VI, Kongsted J, Munoz-Losa A, van Grondelle R, Scholes GD, Mennucci B.  2013.  Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation. Journal of Physical Chemistry B. 117(16):4263-4273. 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.