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2001
Gelpi, JL, Kalko SG, Barril X, Cirera J, de Cruz LX, Luque FJ, Orozco M.  2001.  Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract
2002
Barril, X, Kalko SG, Orozco M, Luque FJ.  2002.  Rational design of reversible acetylcholinesterase inhibitors. Mini reviews in medicinal chemistry. 2(1):27-36. Abstract
2003
Soliva, R, Almansa C, Kalko SG, Luque FJ, Orozco M.  2003.  Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site? Journal of medicinal chemistry. 46(8):1372-1382. Abstract
Rueda, M, Kalko SG, Luque FJ, Orozco M.  2003.  The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
2005
Crespo, A, Marti MA, Kalko SG, Morreale A, Orozco M, Gelpi JL, Luque FJ, Estrin DA.  2005.  Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. Journal of the American Chemical Society. 127(12):4433-4444. Abstract
2007
Mirkovic, T, Doust AB, Kim J, Wilk KE, Curutchet C, Mennucci B, Cammi R, Curmi PMG, Scholes GD.  2007.  Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645. Photochemical & Photobiological Sciences. 6(9):964-975. Abstract
Sharp, SY, Prodromou C, Boxall K, Powers MV, Holmes JL, Box G, Matthews TP, Cheung KM, Kalusa A, James K et al..  2007.  Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues. Molecular cancer therapeutics. 6(4):1198-1211. Abstract
2008
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
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
Munoz-Losa, A, Curutchet C, Krueger BP, Hartsell LR, Mennucci B.  2009.  Fretting about FRET: Failure of the Ideal Dipole Approximation. Biophysical Journal. 96(12):4779-4788. Abstract
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
Klamt, A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ.  2009.  On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling". Accounts of Chemical Research. 42(4):489-492. Abstract
Castano, T, Wang H, Campillo NE, Ballester S, Gonzalez-Garcia C, Hernandez J, Perez C, Cuenca J, Perez-Castillo A, Martinez A et al..  2009.  Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem. 4(5):866-876. Abstract
2010
Schmidtke, P, Souaille C, Estienne F, Baurin N, Kroemer RT.  2010.  Large-Scale Comparison of Four Binding Site Detection Algorithms. Journal of Chemical Information and Modeling.
Kielland, N, Catti F, Bello D, Isambert N, Soteras I, Luque FJ, Lavilla R.  2010.  Boron-Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines. Chemistry (Weinheim an der Bergstrasse, Germany). Abstract
2011
Hossein-Nejad, H, Curutchet C, Kubica A, Scholes GD.  2011.  Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins. Journal of Physical Chemistry B. 115(18):5243-5253. Abstract
Curutchet, C, Kongsted J, Munoz-Losa A, Hossein-Nejad H, Scholes GD, Mennucci B.  2011.  Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein. Journal of the American Chemical Society. 133(9):3078-3084. Abstract
2013
Oliveira, A, Allegri A, Bidon-Chanal A, Knipp M, Roitberg A, Abbruzzetti S, Viappiani C, Luque FJ.  2013.  Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta1-3 mutant. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1711-1721.
Kolar, M, Fanfrlik J, Lepsik M, Forti F, Luque FJ, Hobza P.  2013.  Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
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
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