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2008
Svozil, D, Sponer JE, Marchan I, Perez A, 3rd CTE, Forti F, Luque FJ, Orozco M, Sponer J.  2008.  Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids. The journal of physical chemistry.B. 112(27):8188-8197. Abstract
Leon, R, de los Rios C, Marco-Contelles J, Huertas O, Barril X, Luque FJ, Lopez MG, Garcia AG, Villarroya M.  2008.  New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties. Bioorganic & medicinal chemistry. 16(16):7759-7769. Abstract
Perissinotti, LL, Marti MA, Doctorovich F, Luque FJ, Estrin DA.  2008.  A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion. Biochemistry. 47(37):9793-9802. Abstract
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
Klamt, A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ.  2009.  On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling". Accounts of Chemical Research. 42(4):489-492. Abstract
Butler, KT, Luque FJ, Barril X.  2009.  Toward accurate relative energy predictions of the bioactive conformation of drugs. Journal of computational chemistry. 30(4):601-610. 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
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
Marco-Contelles, J, Leon R, de los Rios C, Samadi A, Bartolini M, Andrisano V, Huertas O, Barril X, Luque FJ, Rodriguez-Franco MI et al..  2009.  Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 52(9):2724-2732. Abstract
Lama, A, Pawaria S, Bidon-Chanal A, Anand A, Gelpi JL, Arya S, Marti M, Estrin DA, Luque FJ, Dikshit KL.  2009.  Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. The Journal of biological chemistry. 284(21):14457-14468. Abstract
Capece, L, Marti MA, Bidon-Chanal A, Nadra A, Luque FJ, Estrin DA.  2009.  High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases. Proteins. 75(4):885-894. Abstract
Soteras, I, Forti F, Orozco M, Luque FJ.  2009.  Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies. The journal of physical chemistry.B. 113(27):9330-9334. Abstract
Faustino, I, Avino A, Marchan I, Luque FJ, Eritja R, Orozco M.  2009.  Unique tautomeric and recognition properties of thioketothymines? Journal of the American Chemical Society. 131(35):12845-12853. Abstract
Camps, P, Formosa X, Galdeano C, Munoz-Torrero D, Ramirez L, Gomez E, Isambert N, Lavilla R, Badia A, Clos MV et al..  2009.  Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds. Journal of medicinal chemistry. 52(17):5365-5379. Abstract
Perez, DI, Conde S, Perez C, Gil C, Simon D, Wandosell F, Moreno FJ, Gelpi JL, Luque FJ, Martinez A.  2009.  Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. Bioorganic & medicinal chemistry. 17(19):6914-6925. 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
Noy, A, Soteras I, Luque FJ, Orozco M.  2009.  The impact of monovalent ion force field model in nucleic acids simulations. Physical chemistry chemical physics : PCCP. 11(45):10596-10607. 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
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
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Ramirez L, Viayna E, Gomez E, Isambert N, Lavilla R et al..  2010.  Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates. Chemico-biological interactions. Abstract
Boechi, L, Manez PA, Luque FJ, Marti MA, Estrin DA.  2010.  Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO Bacillus subtilis case. Proteins. 78(4):962-970. Abstract
Soteras, I, Orozco M, Luque FJ.  2010.  Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies. Journal of computer-aided molecular design. 24(4):281-291. 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
Bikiel, DE, Forti F, Boechi L, Nardini M, Luque FJ, Marti MA, Estrin DA.  2010.  Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. The journal of physical chemistry.B. 114(25):8536-8543. Abstract