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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.
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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.
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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.
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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.
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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.
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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
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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.
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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.
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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.
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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.
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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.
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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.
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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)
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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.
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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.
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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
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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
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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.
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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.
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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
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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.
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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
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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.
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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.
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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.
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