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2008
Marti, MA, Bidon-Chanal A, Crespo A, Yeh SR, Guallar V, Luque FJ, Estrin DA.  2008.  Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society. 130(5):1688-1693. Abstract
Forti, F, Barril X, Luque FJ, Orozco M.  2008.  Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. Journal of computational chemistry. 29(4):578-587. Abstract
Eccles, SA, Massey A, Raynaud FI, Sharp SY, Box G, Valenti M, Patterson L, de Brandon HA, Gowan S, Boxall F et al..  2008.  NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis. Cancer research. 68(8):2850-2860. Abstract
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Scarpellini M, Viayna E, Badia A, Clos MV, Camins A et al..  2008.  Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. Journal of medicinal chemistry. 51(12):3588-3598. 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
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
Beljonne, D, Curutchet C, Scholes GD, Silbey RJ.  2009.  Beyond Forster Resonance Energy Transfer in Biological and Nanoscale Systems. Journal of Physical Chemistry B. 113(19):6583-6599. Abstract
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
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
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
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
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
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
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
Schmidtke, P, Souaille C, Estienne F, Baurin N, Kroemer RT.  2010.  Large-Scale Comparison of Four Binding Site Detection Algorithms. Journal of Chemical Information and Modeling.
Novoa, E M, de Pouplana L R, Barril X, Orozco M.  2010.  Ensemble Docking from Homology Models. Journal of Chemical Theory and Computation. 6(8):2547-2557. 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
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