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2008
Vazquez-Mayagoita, A, Huertas O, Fuentes-Cabrera M, Sumpter BG, Orozco M, Luque FJ.  2008.  Ab initio study of naphtho-homologated DNA bases. The journal of physical chemistry.B. 112(7):2179-2186. 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
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
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
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
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
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
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
2010
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
Rayo, J, Munoz L, Rosell G, Hammock BD, Guerrero A, Luque FJ, Pouplana R.  2010.  Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study. Journal of molecular modeling. 16(11):1753-1764. Abstract
2011
Hossein-Nejad, H, Curutchet C, Kubica A, Scholes GD.  2011.  Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins. Journal of Physical Chemistry B. 115(18):5243-5253. Abstract
Curutchet, C, Kongsted J, Munoz-Losa A, Hossein-Nejad H, Scholes GD, Mennucci B.  2011.  Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein. Journal of the American Chemical Society. 133(9):3078-3084. Abstract
Blas, JR, Huertas O, Tabares C, Sumpter BG, Fuentes-Cabrera M, Orozco M, Ordejon P, Luque FJ.  2011.  Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases. The journal of physical chemistry.A. 115(41):11344-11354. Abstract
2013
Kolar, M, Fanfrlik J, Lepsik M, Forti F, Luque FJ, Hobza P.  2013.  Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
2014
Singh, S, Thakur N, Oliveira A, Petruk AA, Hade MD, Sethi D, Bidon-Chanal A, Marti MA, Datta H, Parkesh R et al..  2014.  Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling. Journal of Biological Chemistry. 289
Ruiz-Carmona, S, Alvarez-garcia D, Foloppe N, a Garmendia-Doval B, Juhos S, Schmidtke P, Barril X, Hubbard RE, Morley DS.  2014.  rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.. PLoS computational biology. 10(4):e1003571-e1003571. Abstract
Aguilar, H, Urruticoechea A, Halonen P, Kiyotani K, Mushiroda T, Barril X, Serra-Musach J, Islam A, Caizzi L, Di Croce L et al..  2014.  VAV3 mediates resistance to breast cancer endocrine therapy.. Breast cancer research : BCR. 16(3):R53-R53. Abstract