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2015
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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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.
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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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Faustino, I
,
Curutchet C
,
Luque JF
,
Orozco M
. 2014.
The DNA-forming properties of 6-selenoguanine
.
Phys. Chem. Chem. Phys.. 16:1101-1110.
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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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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
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2013
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.
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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.
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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.
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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.
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2012
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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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2012.
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.
.
Proteins. 80(1):269-80.
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Galdeano, C
,
Viayna E
,
Sola I
,
Formosa X
,
Camps P
,
Badia A
,
Clos MV
,
Relat J
,
Ratia M
,
Bartolini M
et al.
. 2012.
Huprine–Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer’s and Prion Diseases
.
J. Med. Chem. . 55
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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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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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2011
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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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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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2011.
Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases
.
Proteins.
Abstract
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Spyrakis, F
,
Faggiano S
,
Abbruzzetti S
,
Dominici P
,
Cacciatori E
,
Astegno A
,
Droghetti E
,
Feis A
,
Smulevich G
,
Bruno S
et al.
. 2011.
Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana
.
The journal of physical chemistry.B. 115(14):4138-4146.
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Flores-Morales, P
,
Diema C
,
Vilaseca M
,
Estelrich J
,
Luque FJ
,
Gutierrez-Oliva S
,
Toro-Labbe A
,
Silva E
. 2011.
Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal
.
Bioorganic & medicinal chemistry. 19(5):1613-1622.
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2010
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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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.
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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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2009
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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Vazquez-Mayagoitia, A
,
Huertas O
,
Brancolini G
,
Migliore A
,
Sumpter BG
,
Orozco M
,
Luque FJ
,
Felice DR
,
Fuentes-Cabrera M
. 2009.
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine
.
The journal of physical chemistry.B. 113(43):14465-14472.
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