Home

Publications

Export 33 results:
Sort by: Author Title Type [ Year (Desc)]
Filters: First Letter Of Title is S  [Clear All Filters]
2014
Viayna, E, Sola I, Bartolini M, De Simone A, Tapia-Rojas C, Serrano FG, Sabate R, Juarez-Jimenez J, Perez B, Luque FJ et al..  2014.  Synthesis and multitarget biological profiling of a novel family of rhein derivatives as disease-modifying anti-Alzheimer agents. Journal of Medicinal Chemistry. 57
Perez-Areales, FJ, Di Pietro O, Espargaro A, Vallverdu-Queralt A, Galdeano C, Ragusa IM, Viayna E, Guillou C, Clos MV, B P et al..  2014.  Shogaol-huprine hybrids: Dual antioxidant and anticholinesterase agents with β-amyloid and tau anti-aggregating properties. Bioorganic Medicinal Chemistry. 22
Correale, S, de Paola I, Morgillo CM, Federico A, Zaccaro L, P P, Galeone A, Fusco A, Pedone E, Luque FJ et al..  2014.  Structural model of the hUbA1-UbcH10 quaternary complex: In silicoand experimental analysis of the protein-protein interactions between E1, E2 and ubiquitin. Plos One. 9
2013
Viani, L, Curutchet C, Mennucci B.  2013.  Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex. Journal of Physical Chemistry Letters. 4(3):372-377. Abstract
2011
Schmidtke, P, Luque FJ, Murray JB, Barril X.  2011.  Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design. Journal of the American Chemical Society. Abstract
Bolea, I, Juarez-Jimenez J, de los Rios C, Chioua M, Pouplana R, Luque FJ, Unzeta M, Marco-Contelles J, Samadi A.  2011.  Synthesis, Biological Evaluation and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids, as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer's Di. Journal of medicinal chemistry. 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
Spyrakis, F, Luque FJ, Viappiani C.  2011.  Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities? Plant science : an international journal of experimental plant biology. 181(1):8-13. Abstract
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
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
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
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
2009
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
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
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
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
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
2005
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
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
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
2004
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
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
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