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2015
Jurinovich, S, Viani L, Curutchet C, Mennucci B.  2015.  Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. Phys. Chem. Chem. Phys.. :-. Abstract
2014
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
Faustino, I, Curutchet C, Luque JF, Orozco M.  2014.  The DNA-forming properties of 6-selenoguanine. Phys. Chem. Chem. Phys.. 16:1101-1110. Abstract
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
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
Jurinovich, S, Curutchet C, Mennucci B.  2014.  The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description. ChemPhysChem. 15:3194–3204. 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
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
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
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.
Viani, L, Curutchet C, Mennucci B.  2013.  Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex. Journal of Physical Chemistry Letters. 4(3):372-377. Abstract
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
Caprasecca, S, Curutchet C, Mennucci B.  2013.  Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays. Journal of Physical Chemistry C. 117(24):12423-12431. Abstract
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.
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.
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.
Arroniz, C, Molina J, Abas S, Molins E, Campanera JM, Luque FJ, Escolano C.  2013.  First diastereoselective [3+2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides. Organic and Biomolecular Chemistry. 11:1640-1649.
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.
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
Caprasecca, S, Curutchet C, Mennucci B.  2012.  Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach. Journal of Chemical Theory and Computation. 8(11):4462-4473. Abstract
Curutchet, C, Voityuk AA.  2012.  Distance Dependence of Triplet Energy Transfer in Water and Organic Solvents: A QM/MD Study. Journal of Physical Chemistry C. 116(42):22179-22185. Abstract