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2015
Rodríguez-Amigo, B, Delcanale P, Rotger G, Juárez-Jiménez J, Abbruzzetti S, Summer A, Agut M, Luque F.J, Nonell S, Viappiani C.  2015.  The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry. Journal of Dairy Science. 98:89-94. Abstract
Juárez-Jiménez, J, Barril X, Orozco M, Pouplana R, Luque JF.  2015.  Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. The Journal of Physical Chemistry B. 119:1164-1172. Abstract
Rey-Carrizo, M, Gazzarrini S, Llabrés S, Frigolé-Vivas M, Juárez-Jiménez J, Font-Bardia M, Naesens L, Moroni A, Luque JF, Vázquez S.  2015.  New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode. European Journal of Medicinal Chemistry. 96:318-329. Abstract
2014
Radusky, L, a Defelipe L, Lanzarotti E, Luque J, Barril X, a Marti M, Turjanski AG.  2014.  TuberQ: a Mycobacterium tuberculosis protein druggability database.. Database : the journal of biological databases and curation. 2014:bau035-bau035. Abstract
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
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
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
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
Rey-Carrizo, M, Barniol-Xicota M, Ma C, Frigole-Vivas M, Torres E, Naesens L, Llabres S, Juarez-Jimenez J, Luque FJ, DeGrado WF et al..  2014.  Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus. Journal of Medicinal Chemistry. 57
Llabres, S, Garcia-Rafes S, Cristobal-Lecina E, Riera A, Borrell JI, Camarasa J, Pubill D, Luque FJ, Escubedo E.  2014.  Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies. European Journal of Medicinal Chemistry. 81
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
Di Pietro, O, Viayna E, Vicente-Garcia E, Bartolini M, Ramon R, Juarez-Jimenez J, Clos MV, Perez B, Andrisano V, Luque FJ et al..  2014.  1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies. European Journal of Medicinal Chemistry. 73
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-Rodriguez, J, Miguel M, Preciado S, Acosta GA, Adan J, Bidon-Chanal A, Luque FJ, Mitjans F, Lavilla R, Albericio F.  2014.  Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity. Chemical Science. 5
Faustino, I, Curutchet C, Luque JF, Orozco M.  2014.  The DNA-forming properties of 6-selenoguanine. Phys. Chem. Chem. Phys.. 16:1101-1110. Abstract
2013
Campanera, JM, Barril X, Luque JF.  2013.  On the transferability of fractional contributions to the hydration free energy of amino acids. Theoretical Chemistry Accounts. 132(3):1343-1343.
Brancolini, G, Migliore A, Corni S, Fuentes-Cabrera M, Luque FJ, Di Felice R.  2013.  Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines. ACS Nano. 7:9396-9406.
Llabres, S, Vicente-Garcia E, Preciado S, Guiu C, Pouplana R, Lavilla R, Luque FJ.  2013.  Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process. Chemistry - A European Journal. 19:13355-13361.
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.
Oliveira, A, Allegri A, Bidon-Chanal A, Knipp M, Roitberg A, Abbruzzetti S, Viappiani C, Luque FJ.  2013.  Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta1-3 mutant. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1711-1721.
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.
Pigni, NB, Rios-Ruiz S, Luque FJ, Viladomat F, Codina C, Bastida J.  2013.  Wild daffodils of the section Ganymedes from the iberian peninsula as a source of mesembrane alkaloids. Phytochemistry. 95:385-393.
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.