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2014
Viani, L, Corbella M, Curutchet C, O'Reilly EJ, Olaya-Castro A, Mennucci B.  2014.  Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex. Phys. Chem. Chem. Phys.. 16:16302-16311. Abstract
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
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
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
2012
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.
Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
Barril, X, Luque FJ.  2012.  Molecular simulation methods in drug discovery: a prospective outlook. J. Comput.-Aided Mol. Des.. 26(1)
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
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
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
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
2009
Kim, J, Huxter VM, Curutchet C, Scholes GD.  2009.  Measurement of Electron-Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy. Journal of Physical Chemistry A. 113(44):12122-12133. Abstract
2008
Perissinotti, LL, Marti MA, Doctorovich F, Luque FJ, Estrin DA.  2008.  A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion. Biochemistry. 47(37):9793-9802. Abstract
Marti, MA, Bidon-Chanal A, Crespo A, Yeh SR, Guallar V, Luque FJ, Estrin DA.  2008.  Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society. 130(5):1688-1693. Abstract
2006
Barril, X, Soliva R.  2006.  Molecular modelling. Molecular bioSystems. 2(12):660-681.
2005
Curutchet, C, Bidon-Chanal A, Soteras I, Orozco M, Luque FJ.  2005.  MST continuum study of the hydration free energies of monovalent ionic species. Journal of Physical Chemistry B. 109(8):3565-3574. Abstract
2004
Martin-Santamaria, S, Munoz-Muriedas J, Luque FJ, Gago F.  2004.  Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. Journal of medicinal chemistry. 47(18):4471-4482. Abstract
Munoz-Muriedas, J, Lopez JM, Orozco M, Luque FJ.  2004.  Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease. Current pharmaceutical design. 10(25):3131-3140. Abstract
Curutchet, C, Bidon-Chanal A, Orozco M, Luque FJ.  2004.  MST study of group contributions for alkane derivatives: effect of the charge normalization. Chemical Physics Letters. 384(4-6):299-305. Abstract
2003
Fradera, X, Marquez M, Smith BD, Orozco M, Luque FJ.  2003.  Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. The Journal of organic chemistry. 68(12):4663-4673. Abstract
2002
Pouplana, R, Lozano JJ, Ruiz J.  2002.  Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2). Journal of molecular graphics & modelling. 20(4):329-343. Abstract
2000
Hernandez, B, Soliva R, Luque FJ, Orozco M.  2000.  Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations. Nucleic acids research. 28(24):4873-4883. Abstract
Hernandez, B, Luque FJ, Orozco M.  2000.  Mixed QM/MM molecular electrostatic potentials. Journal of computer-aided molecular design. 14(4):329-339. Abstract
1995
Alhambra, C, Luque FJ, Portugal J, Orozco M.  1995.  Molecular dynamics study of the binding of elsamicin A to DNA. European journal of biochemistry / FEBS. 230(2):555-566. Abstract