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A
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.
B
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
C
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
D
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
E
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
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
F
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
I
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
K
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.
L
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.
M
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
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
O
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
P
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
R
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
S
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
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
T
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
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
U
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
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