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V
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
U
Faustino, I, Avino A, Marchan I, Luque FJ, Eritja R, Orozco M.  2009.  Unique tautomeric and recognition properties of thioketothymines? Journal of the American Chemical Society. 131(35):12845-12853. Abstract
T
Farrera, JA, Canal I, Hidalgo-Fernandez P, Perez-Garcia ML, Huertas O, Luque FJ.  2008.  Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin. Chemistry (Weinheim an der Bergstrasse, Germany). 14(7):2277-2285. Abstract
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Ramirez L, Viayna E, Gomez E, Isambert N, Lavilla R et al..  2010.  Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates. Chemico-biological interactions. Abstract
S
Curutchet, C, Feist FA, Van Averbeke B, Mennucci B, Jacob J, Muellen K, Basche T, Beljonne D.  2010.  Superexchange-mediated electronic energy transfer in a model dyad. Physical Chemistry Chemical Physics. 12(27):7378-7385. Abstract
Wright, L, Barril X, Dymock B, Sheridan L, Surgenor A, Beswick M, Drysdale M, Collier A, Massey A, Davies N et al..  2004.  Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chemistry & biology. 11(6):775-785. Abstract
Blas, JR, Huertas O, Tabares C, Sumpter BG, Fuentes-Cabrera M, Orozco M, Ordejon P, Luque FJ.  2011.  Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases. The journal of physical chemistry.A. 115(41):11344-11354. Abstract
Faggiano, S, Abbruzzetti S, Spyrakis F, Grandi E, Viappiani C, Bruno S, Mozzarelli A, Cozzini P, Astegno A, Dominici P et al..  2009.  Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana. The journal of physical chemistry.B. 113(49):16028-16038. 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
R
Oliveira, A, Singh S, Bidon-Chanal A, Forti F, Marti MA, Boechi L, Estrin DA, Dikshit KL, Luque FJ.  2012.  Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N. PLoS ONE. 7
Bikiel, DE, Forti F, Boechi L, Nardini M, Luque FJ, Marti MA, Estrin DA.  2010.  Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. The journal of physical chemistry.B. 114(25):8536-8543. 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
Q
Munoz-Losa, A, Curutchet C, Fdez Galvan I, Mennucci B.  2008.  Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings. Journal of Chemical Physics. 129(3) Abstract
P
Camps, P, Formosa X, Galdeano C, Munoz-Torrero D, Ramirez L, Gomez E, Isambert N, Lavilla R, Badia A, Clos MV et al..  2009.  Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds. Journal of medicinal chemistry. 52(17):5365-5379. Abstract
Soteras, I, Forti F, Orozco M, Luque FJ.  2009.  Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies. The journal of physical chemistry.B. 113(27):9330-9334. Abstract
Avino, A, Morales JC, Frieden M, de la Torre BG, Garcia RG, Cubero E, Luque FJ, Orozco M, Azorin F, Eritja R.  2001.  Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation. Bioorganic & medicinal chemistry letters. 11(13):1761-1763. Abstract
N
Eccles, SA, Massey A, Raynaud FI, Sharp SY, Box G, Valenti M, Patterson L, de Brandon HA, Gowan S, Boxall F et al..  2008.  NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis. Cancer research. 68(8):2850-2860. Abstract
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Scarpellini M, Viayna E, Badia A, Clos MV, Camins A et al..  2008.  Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. Journal of medicinal chemistry. 51(12):3588-3598. 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
M
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.
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
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
L
Huertas, O, Poater J, Fuentes-Cabrera M, Orozco M, Sola M, Luque FJ.  2006.  Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. The journal of physical chemistry.A. 110(44):12249-12258. Abstract
Fradera, X, Cruz D LX, Silva CH, Gelpi JL, Luque FJ, Orozco M.  2002.  Ligand-induced changes in the binding sites of proteins. Bioinformatics (Oxford, England). 18(7):939-948. Abstract
Forti, F, Boechi L, Bikiel D, Marti MA, Nardini M, Bolognesi M, Viappiani C, Estrin D, Luque FJ.  2011.  Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly. The journal of physical chemistry.B. Abstract