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2015
Rodríguez-Amigo, B
,
Delcanale P
,
Rotger G
,
Juárez-Jiménez J
,
Abbruzzetti S
,
Summer A
,
Agut M
,
Luque F.J
,
Nonell S
,
Viappiani C
. 2015.
The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry
.
Journal of Dairy Science. 98:89-94.
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Westermaier, Y
,
Barril X
,
Scapozza L
. 2015.
Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
.
Methods. 71:44-57.
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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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Juárez-Jiménez, J
,
Barril X
,
Orozco M
,
Pouplana R
,
Luque JF
. 2015.
Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
.
The Journal of Physical Chemistry B. 119:1164-1172.
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Jurinovich, S
,
Viani L
,
Curutchet C
,
Mennucci B
. 2015.
Limits and potentials of quantum chemical methods in modelling photosynthetic antennae
.
Phys. Chem. Chem. Phys.. :-.
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2014
Barril, X
. 2014.
Ligand discovery: Docking points.
.
Nature chemistry. 6(7):560-561.
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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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Alvarez-garcia, D
,
Barril X
. 2014.
Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
.
Journal of Chemical Theory and Computation. 10(6):140530064116003-140530064116003.
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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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Radusky, L
,
a Defelipe L
,
Lanzarotti E
,
Luque J
,
Barril X
,
a Marti M
,
Turjanski AG
. 2014.
TuberQ: a Mycobacterium tuberculosis protein druggability database.
.
Database : the journal of biological databases and curation. 2014:bau035-bau035.
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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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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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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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Viayna, E
,
Sola I
,
Bartolini M
,
De Simone A
,
Tapia-Rojas C
,
Serrano FG
,
Sabate R
,
Juarez-Jimenez J
,
Perez B
,
Luque FJ
et al.
. 2014.
Synthesis and multitarget biological profiling of a novel family of rhein derivatives as disease-modifying anti-Alzheimer agents
.
Journal of Medicinal Chemistry. 57
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Di Pietro, O
,
Viayna E
,
Vicente-Garcia E
,
Bartolini M
,
Ramon R
,
Juarez-Jimenez J
,
Clos MV
,
Perez B
,
Andrisano V
,
Luque FJ
et al.
. 2014.
1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 73
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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-Rodriguez, J
,
Miguel M
,
Preciado S
,
Acosta GA
,
Adan J
,
Bidon-Chanal A
,
Luque FJ
,
Mitjans F
,
Lavilla R
,
Albericio F
. 2014.
Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity
.
Chemical Science. 5
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Singh, S
,
Thakur N
,
Oliveira A
,
Petruk AA
,
Hade MD
,
Sethi D
,
Bidon-Chanal A
,
Marti MA
,
Datta H
,
Parkesh R
et al.
. 2014.
Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling
.
Journal of Biological Chemistry. 289
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Di Pietro, O
,
Perez-Areales J
,
Juarez-Jimenez J
,
Espargaro A
,
Clos MV
,
Perez B
,
Lavilla R
,
Sabate R
,
Luque FJ
,
Muñoz-Torrero D
. 2014.
Tetrahydrobenzo[h][1,6]naphthyridine-6-chlorotacrine hybrids as a new family of anti-Alzheimer agents targeting β-amyloid, tau, and cholinesterase pathologies
.
European Journal of Medicinal Chemistry. 84
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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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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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Alvarez-garcia, D
,
Barril X
. 2014.
Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites
.
Journal of Medicinal Chemistry. :null.
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Viani, L
,
Corbella M
,
Curutchet C
,
O'Reilly EJ
,
Olaya-Castro A
,
Mennucci B
. 2014.
Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex
.
Phys. Chem. Chem. Phys.. 16:16302-16311.
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Jurinovich, S
,
Curutchet C
,
Mennucci B
. 2014.
The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description
.
ChemPhysChem. 15:3194–3204.
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2013
Barril, X
. 2013.
Druggability predictions: methods, limitations, and applications
.
Wiley Interdisciplinary Reviews: Computational Molecular Science. 3(4):327-338.
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