Home › Publications

Publications

Export 256 results:
Sort by: Author Title Type [ Year (Asc)]
2009
Guilloux, LV, Schmidtke P, Tuffery P.  2009.  Fpocket: an open source platform for ligand pocket detection. BMC bioinformatics. 10:168-168. 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
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
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
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
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
Novoderezhkin, VI, Doust AB, Curutchet C, Scholes GD, van Grondelle R.  2010.  Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory. Biophysical Journal. 99(2):344-352. 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
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
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
Campanera, JM, Pouplana R.  2010.  MMPBSA decomposition of the binding energy throughout a molecular dynamics simulation of amyloid-beta (Abeta(10-35)) aggregation. Molecules (Basel, Switzerland). 15(4):2730-2748. Abstract
Schmidtke, P, Guilloux LV, Maupetit J, Tuffery P.  2010.  Fpocket: Online Tools for Protein Ensemble Pocket Detection and Tracking. Nucleic acids research. 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
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
Viayna, E, Gomez T, Galdeano C, Ramirez L, Ratia M, Badia A, Clos MV, Verdaguer E, Junyent F, Camins A et al..  2010.  Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates. ChemMedChem. 5(11):1855-1870. Abstract