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2014
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
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
2013
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
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.
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.
2012
Schmidtke, P, Alvarez-garcia D, Seco J, Barril X.  2012.  Expanding the Target Space : Druggability Assessments. 44:302-318.
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
2011
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
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
Curutchet, C, Voityuk AA.  2011.  Environment effects on triplet-triplet energy transfer in DNA. Chemical Physics Letters. 512(1-3):118-122. Abstract
2010
Novoderezhkin, VI, Doust AB, Curutchet C, Scholes GD, van Grondelle R.  2010.  Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory. Biophysical Journal. 99(2):344-352. Abstract
Novoa, E M, de Pouplana L R, Barril X, Orozco M.  2010.  Ensemble Docking from Homology Models. Journal of Chemical Theory and Computation. 6(8):2547-2557. Abstract
2009
Curutchet, C, Munoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B.  2009.  Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Journal of Chemical Theory and Computation. 5(7):1838-1848. Abstract
2008
Forti, F, Barril X, Luque FJ, Orozco M.  2008.  Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. Journal of computational chemistry. 29(4):578-587. Abstract
Curutchet, C, Franceschetti A, Zunger A, Scholes GD.  2008.  Examining Forster energy transfer for semiconductor nanocrystalline quantum dot donors and acceptors. Journal of Physical Chemistry C. 112(35):13336-13341. Abstract
2007
Blas, JR, Lopez-Bes JM, Marquez M, Sessler JL, Luque FJ, Orozco M.  2007.  Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution. Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116. Abstract
2005
Soteras, I, Curutchet C, Bidon-Chanal A, Orozco M, Luque FJ.  2005.  Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations. Journal of Molecular Structure-Theochem. 727(1-3):29-40. Abstract
2003
Curutchet, C, Bofill JM, Hernandez B, Orozco M, Luque FJ.  2003.  Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry. 24(10):1263-1275. Abstract
Curutchet, C, Cramer CJ, Truhlar DG, Ruiz-Lopez MF, Rinaldi D, Orozco M, Luque FJ.  2003.  Electrostatic component of solvation: Comparison of SCRF continuum models. Journal of Computational Chemistry. 24(3):284-297. Abstract
2001
Cubero, E, Guimil-Garcia R, Luque FJ, Eritja R, Orozco M.  2001.  The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine. Nucleic acids research. 29(12):2522-2534. Abstract