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2012
Perez, A
,
Luque FJ
,
Orozco M
. 2012.
Frontiers in Molecular Dynamics Simulations of DNA
.
Acc. Chem. Res.. 45
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Zgarbova, M
,
Luque FJ
,
Sponer J
,
Otyepka M
,
Jurecka P
. 2012.
A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects
.
J. Chem. Theory Comput.. 8:3242.
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Barril, X
,
Luque FJ
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook
.
J. Comput.-Aided Mol. Des.. 26(1)
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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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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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Barril, X
,
Luque JF
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook.
.
Journal of computer-aided molecular design. 26(1):81-6.
Abstract
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Barril, X
,
Luque JF
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook.
.
Journal of computer-aided molecular design. 26(1):81-6.
Abstract
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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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2013
Pigni, NB
,
Rios-Ruiz S
,
Luque FJ
,
Viladomat F
,
Codina C
,
Bastida J
. 2013.
Wild daffodils of the section Ganymedes from the iberian peninsula as a source of mesembrane alkaloids
.
Phytochemistry. 95:385-393.
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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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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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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.
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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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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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Zgarbova, M
,
Luque FJ
,
Sponer J
,
Cheatham TE
,
Otyepka M
,
Jurecka P
. 2013.
Toward improved description of DNA backbone: Revisiting epsilon and zeta torsion force field parameters
.
Journal of Chemical Theory and Computation. 9:2339-2354.
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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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Abbruzzetti, S
,
Spyrakis F
,
BidonChanal A
,
Luque FJ
,
Viappiani C
. 2013.
Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations
.
Physical Chemistry Chemical Physics. 15:10686-10701.
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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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Arroniz, C
,
Molina J
,
Abas S
,
Molins E
,
Campanera JM
,
Luque FJ
,
Escolano C
. 2013.
First diastereoselective [3+2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides
.
Organic and Biomolecular Chemistry. 11:1640-1649.
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Campanera, JM
,
Barril X
,
Luque JF
. 2013.
On the transferability of fractional contributions to the hydration free energy of amino acids
.
Theoretical Chemistry Accounts. 132(3):1343-1343.
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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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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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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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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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