Home

Publications

Export 123 results:
Sort by: Author Title Type [ Year (Desc)]
Filters: First Letter Of Last Name is M  [Clear All Filters]
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
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
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
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
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
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
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
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
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
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
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
2013
Aymami, J, Barril X, Rodríguez-pascau L, Martinell M.  2013.  Pharmacological chaperones for enzyme enhancement therapy in genetic diseases. 2:109-124.
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
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
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
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.
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.
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.
2012
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