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2009
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
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
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
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
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
Guilloux, LV, Schmidtke P, Tuffery P.  2009.  Fpocket: an open source platform for ligand pocket detection. BMC bioinformatics. 10:168-168. 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
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
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
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
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
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
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
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
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
Kim, J, Huxter VM, Curutchet C, Scholes GD.  2009.  Measurement of Electron-Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy. Journal of Physical Chemistry A. 113(44):12122-12133. Abstract
Wong, CY, Curutchet C, Tretiak S, Scholes GD.  2009.  Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes. Journal of Chemical Physics. 130(8) Abstract
Munoz-Losa, A, Curutchet C, Krueger BP, Hartsell LR, Mennucci B.  2009.  Fretting about FRET: Failure of the Ideal Dipole Approximation. Biophysical Journal. 96(12):4779-4788. Abstract
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
2008
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
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
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
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
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
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