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1988
Girona, V, Pacareu C, Riera A, Pouplana R, Castillo M, Bolos J.  1988.  Spectrophotometric determination of the stability of an ampicillin-dicloxacillin suspension. Journal of pharmaceutical and biomedical analysis. 6(1):23-28. Abstract
1989
Luque, FJ, Illas F, Pouplana R.  1989.  Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods. Progress in clinical and biological research. 291:373-376.
1998
Barril, X, Aleman C, Orozco M, Luque FJ.  1998.  Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins. Proteins. 32(1):67-79. Abstract
1999
Pouplana, R, Perez C, Sanchez J, Lozano JJ, Puig-Parellada P.  1999.  The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates. Journal of computer-aided molecular design. 13(3):297-313. Abstract
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
2001
Curutchet, C, Orozco M, Luque FJ.  2001.  Solvation in octanol: Parametrization of the continuum MST model. Journal of Computational Chemistry. 22(11):1180-1193. 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
Pouplana, R, Lozano JJ, Perez C, Ruiz J.  2002.  Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs. Journal of computer-aided molecular design. 16(10):683-709. Abstract
2003
Rueda, M, Kalko SG, Luque FJ, Orozco M.  2003.  The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
2004
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
2005
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
Martinez, A, Alonso M, Castro A, Dorronsoro I, Gelpi JL, Luque FJ, Perez C, Moreno FJ.  2005.  SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors. Journal of medicinal chemistry. 48(23):7103-7112. Abstract
Barril, X, Brough P, Drysdale M, Hubbard RE, Massey A, Surgenor A, Wright L.  2005.  Structure-based discovery of a new class of Hsp90 inhibitors. Bioorganic & medicinal chemistry letters. 15(23):5187-5191. Abstract
2006
Curutchet, C, Cammi R, Mennucci B, Corni S.  2006.  Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. Journal of Chemical Physics. 125(5) Abstract
2008
Soteras, I, Lozano O, Escolano C, Orozco M, Amat M, Bosch J, Luque FJ.  2008.  Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams. The Journal of organic chemistry. 73(19):7756-7763. Abstract
Boechi, L, Marti MA, Milani M, Bolognesi M, Luque FJ, Estrin DA.  2008.  Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O. Proteins. 73(2):372-379. Abstract
2009
Hennebicq, E, Beljonne D, Curutchet C, Scholes GD, Silbey RJ.  2009.  Shared-mode assisted resonant energy transfer in the weak coupling regime. Journal of Chemical Physics. 130(21) Abstract
Castano, T, Wang H, Campillo NE, Ballester S, Gonzalez-Garcia C, Hernandez J, Perez C, Cuenca J, Perez-Castillo A, Martinez A et al..  2009.  Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem. 4(5):866-876. Abstract
Faggiano, S, Abbruzzetti S, Spyrakis F, Grandi E, Viappiani C, Bruno S, Mozzarelli A, Cozzini P, Astegno A, Dominici P et al..  2009.  Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana. The journal of physical chemistry.B. 113(49):16028-16038. Abstract
2010
Neugebauer, J, Curutchet C, Munoz-Losa A, Mennucci B.  2010.  A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings. Journal of Chemical Theory and Computation. 6(6):1843-1851. Abstract
Rondeau-Gagne, S, Curutchet C, Grenier F, Scholes GD, Morin J-F.  2010.  Synthesis, characterization and DFT calculations of new ethynyl-bridged C-60 derivatives. Tetrahedron. 66(23):4230-4242. Abstract
Curutchet, C, Feist FA, Van Averbeke B, Mennucci B, Jacob J, Muellen K, Basche T, Beljonne D.  2010.  Superexchange-mediated electronic energy transfer in a model dyad. Physical Chemistry Chemical Physics. 12(27):7378-7385. Abstract
Galdeano, C, Viayna E, Arroyo P, Bidon-Chanal A, Blas JR, Munoz-Torrero D, Luque FJ.  2010.  Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agents. Current pharmaceutical design. 16(25):2818-2836. Abstract
2011
Perez, DI, Palomo V, Perez C, Gil C, Dans PD, Luque FJ, Conde S, Martinez A.  2011.  Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds. Journal of medicinal chemistry. 54(12):4042-4056. Abstract