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2010
Rayo, J
,
Munoz L
,
Rosell G
,
Hammock BD
,
Guerrero A
,
Luque FJ
,
Pouplana R
. 2010.
Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study
.
Journal of molecular modeling. 16(11):1753-1764.
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Viayna, E
,
Gomez T
,
Galdeano C
,
Ramirez L
,
Ratia M
,
Badia A
,
Clos MV
,
Verdaguer E
,
Junyent F
,
Camins A
et al.
. 2010.
Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates
.
ChemMedChem. 5(11):1855-1870.
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2011
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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Perez, DI
,
Palomo V
,
Perez C
,
Gil C
,
Dans PD
,
Luque FJ
,
Conde S
,
Martinez A
. 2011.
Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds
.
Journal of medicinal chemistry. 54(12):4042-4056.
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2012
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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2013
Llabres, S
,
Vicente-Garcia E
,
Preciado S
,
Guiu C
,
Pouplana R
,
Lavilla R
,
Luque FJ
. 2013.
Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process
.
Chemistry - A European Journal. 19:13355-13361.
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Spyrakis, F
,
Lucas F
,
Bidon-Chanal A
,
Viappiani C
,
Guallar V
,
Luque FJ
. 2013.
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1957-1967.
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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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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.
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2014
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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Perez-Areales, FJ
,
Di Pietro O
,
Espargaro A
,
Vallverdu-Queralt A
,
Galdeano C
,
Ragusa IM
,
Viayna E
,
Guillou C
,
Clos MV
,
B P
et al.
. 2014.
Shogaol-huprine hybrids: Dual antioxidant and anticholinesterase agents with β-amyloid and tau anti-aggregating properties
.
Bioorganic Medicinal Chemistry. 22
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Llabres, S
,
Garcia-Rafes S
,
Cristobal-Lecina E
,
Riera A
,
Borrell JI
,
Camarasa J
,
Pubill D
,
Luque FJ
,
Escubedo E
. 2014.
Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 81
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Juarez-Jimenez, J
,
Mendes E
,
Galdeano C
,
Martins C
,
Silva DB
,
Marco-Contelles J
,
Carreiras MC
,
Luque FJ
,
Ramsay RR
. 2014.
Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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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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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
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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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