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2011
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
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, 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
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2011.  Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases. Proteins. 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
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
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
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
2012
Zgarbova, M, Luque FJ, Sponer J, Otyepka M, Jurecka P.  2012.  A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects. J. Chem. Theory Comput.. 8:3242.
Oliveira, A, Singh S, Bidon-Chanal A, Forti F, Marti MA, Boechi L, Estrin DA, Dikshit KL, Luque FJ.  2012.  Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N. PLoS ONE. 7
Galdeano, C, Viayna E, Sola I, Formosa X, Camps P, Badia A, Clos MV, Relat J, Ratia M, Bartolini M et al..  2012.  Huprine–Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer’s and Prion Diseases. J. Med. Chem. . 55
Schmidtke, P, Alvarez-garcia D, Seco J, Barril X.  2012.  Expanding the Target Space : Druggability Assessments. 44:302-318.
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2012.  Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.. Proteins. 80(1):269-80. Abstract
2013
Spyrakis, F, Lucas F, Bidon-Chanal A, Viappiani C, Guallar V, Luque FJ.  2013.  Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1957-1967.
Zgarbova, M, Luque FJ, Sponer J, Cheatham TE, Otyepka M, Jurecka P.  2013.  Toward improved description of DNA backbone: Revisiting epsilon and zeta torsion force field parameters. Journal of Chemical Theory and Computation. 9:2339-2354.
Abbruzzetti, S, Spyrakis F, BidonChanal A, Luque FJ, Viappiani C.  2013.  Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations. Physical Chemistry Chemical Physics. 15:10686-10701.
Gabba, M, Abbruzzetti S, Spyrakis F, Forti F, Bruno S, Mozzarelli A, Luque FJ, Viappiani C, Cozzini P, Nardini M et al..  2013.  CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin. Plos One. 8:e49770.
Curutchet, C, Novoderezhkin VI, Kongsted J, Munoz-Losa A, van Grondelle R, Scholes GD, Mennucci B.  2013.  Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation. Journal of Physical Chemistry B. 117(16):4263-4273. Abstract
2014
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
Di Pietro, O, Perez-Areales J, Juarez-Jimenez J, Espargaro A, Clos MV, Perez B, Lavilla R, Sabate R, Luque FJ, Muñoz-Torrero D.  2014.  Tetrahydrobenzo[h][1,6]naphthyridine-6-chlorotacrine hybrids as a new family of anti-Alzheimer agents targeting β-amyloid, tau, and cholinesterase pathologies. European Journal of Medicinal Chemistry. 84
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
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
Juarez-Jimenez, J, Mendes E, Galdeano C, Martins C, Silva DB, Marco-Contelles J, Carreiras MC, Luque FJ, Ramsay RR.  2014.  Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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