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fjluque

2012
Perez, A, Luque FJ, Orozco M.  2012.  Frontiers in Molecular Dynamics Simulations of DNA. Acc. Chem. Res.. 45
Preciado, S, Vicente-Garcia E, Llabres S, Luque FJ, Rodolfo L.  2012.  Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation. Angew. Chem. Int. Ed.. 51
Forti, F, Cavasotto CN, Orozco M, Barril X, Luque FJ.  2012.  A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. J. Chem. Theory Comput.. 8
2011
Forti, F, Boechi L, Bikiel D, Marti MA, Nardini M, Bolognesi M, Viappiani C, Estrin D, Luque FJ.  2011.  Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly. The journal of physical chemistry.B. Abstract
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
Schmidtke, P, Bidon-Chanal A, Luque FJ, Barril X.  2011.  MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories. Bioinformatics (Oxford, England). Abstract
Bettati, S, Luque FJ, Viappiani C.  2011.  Protein dynamics: experimental and computational approaches. Biochimica et biophysica acta. 1814(8):913-915.
Arroniz, C, Escolano C, Luque FJ, Bosch J, Amat M.  2011.  First asymmetric cascade reaction catalysed by chiral primary aminoalcohols. Organic & biomolecular chemistry. 9(14):5079-5085. 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
Manez, AP, Lu C, Boechi L, Marti MA, Shepherd M, Wilson JL, Poole RK, Luque FJ, Yeh SR, Estrin DA.  2011.  Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry. 50(19):3946-3956. Abstract
Spyrakis, F, Bruno S, Bidon-Chanal A, Luque FJ, Abbruzzetti S, Viappiani C, Dominici P, Mozzarelli A.  2011.  Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport. IUBMB life. 63(5):355-362. Abstract
Duque, MD, Ma C, Torres E, Wang J, Naesens L, Juarez-Jimenez J, Camps P, Luque FJ, DeGrado WF, Lamb RA et al..  2011.  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus. Journal of medicinal chemistry. 54(8):2646-2657. Abstract
Spyrakis, F, Faggiano S, Abbruzzetti S, Dominici P, Cacciatori E, Astegno A, Droghetti E, Feis A, Smulevich G, Bruno S et al..  2011.  Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana. The journal of physical chemistry.B. 115(14):4138-4146. Abstract
Flores-Morales, P, Diema C, Vilaseca M, Estelrich J, Luque FJ, Gutierrez-Oliva S, Toro-Labbe A, Silva E.  2011.  Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal. Bioorganic & medicinal chemistry. 19(5):1613-1622. Abstract
Spyrakis, F, BidonChanal A, Barril X, Luque FJ.  2011.  Protein flexibility and ligand recognition: challenges for molecular modeling. Current topics in medicinal chemistry. 11(2):192-210. Abstract
2010
Cardenas, C, Bidon-Chanal A, Conejeros P, Arenas G, Marshall S, Luque FJ.  2010.  Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar. Journal of computer-aided molecular design. 24(12):1035-1051. 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
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
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
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
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
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