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2012
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
Forti, F, Cavasotto CN, Orozco M, Barril X, Luque JF.  2012.  A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. Journal of Chemical Theory and Computation. 8(5):1808-1819.
2013
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.
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.
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.
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.
Bidon-Chanal, A, Fuertes A, Alonso D, Perez DI, Martinez A, Luque FJ, Medina M.  2013.  Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound pallinurin. European Journal of Medicinal Chemistry. 60:479-489.
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.
Aymami, J, Barril X, Rodríguez-pascau L, Martinell M.  2013.  Pharmacological chaperones for enzyme enhancement therapy in genetic diseases. 2:109-124.
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.
Barril, X.  2013.  Druggability predictions: methods, limitations, and applications. Wiley Interdisciplinary Reviews: Computational Molecular Science. 3(4):327-338. Abstract
2014
Alvarez-garcia, D, Barril X.  2014.  Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites. Journal of Medicinal Chemistry. :null. Abstract
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
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
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
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
Alvarez-garcia, D, Barril X.  2014.  Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design. Journal of Chemical Theory and Computation. 10(6):140530064116003-140530064116003.
Barril, X.  2014.  Ligand discovery: Docking points.. Nature chemistry. 6(7):560-561.