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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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Arroniz, C
,
Escolano C
,
Luque FJ
,
Bosch J
,
Amat M
. 2011.
First asymmetric cascade reaction catalysed by chiral primary aminoalcohols
.
Organic & biomolecular chemistry. 9(14):5079-5085.
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Talavera, D
,
Morreale A
,
Meyer T
,
Hospital A
,
Ferrer-Costa C
,
Gelpi JL
,
de la Cruz X
,
Soliva R
,
Luque FJ
,
Orozco M
. 2006.
A fast method for the determination of fractional contributions to solvation in proteins
.
Protein science : a publication of the Protein Society. 15(11):2525-2533.
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Salichs, A
,
Lopez M
,
Segarra V
,
Orozco M
,
Luque FJ
. 2002.
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study
.
Journal of computer-aided molecular design. 16(8-9):569-583.
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E
Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2005.
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
.
Journal of Molecular Structure-Theochem. 727(1-3):29-40.
Abstract
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Forti, F
,
Barril X
,
Luque FJ
,
Orozco M
. 2008.
Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian
.
Journal of computational chemistry. 29(4):578-587.
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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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Duque, MD
,
Ma C
,
Torres E
,
Wang J
,
Naesens L
,
Juarez-Jimenez J
,
Camps P
,
Luque FJ
,
DeGrado WF
,
Lamb RA
et al.
. 2011.
Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus
.
Journal of medicinal chemistry. 54(8):2646-2657.
Abstract
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Blas, JR
,
Lopez-Bes JM
,
Marquez M
,
Sessler JL
,
Luque FJ
,
Orozco M
. 2007.
Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution
.
Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116.
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Preciado, S
,
Vicente-Garcia E
,
Llabres S
,
Luque FJ
,
Rodolfo L
. 2012.
Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation
.
Angew. Chem. Int. Ed.. 51
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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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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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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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Curutchet, C
,
Bofill JM
,
Hernandez B
,
Orozco M
,
Luque FJ
. 2003.
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations
.
Journal of Computational Chemistry. 24(10):1263-1275.
Abstract
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Curutchet, C
,
Cramer CJ
,
Truhlar DG
,
Ruiz-Lopez MF
,
Rinaldi D
,
Orozco M
,
Luque FJ
. 2003.
Electrostatic component of solvation: Comparison of SCRF continuum models
.
Journal of Computational Chemistry. 24(3):284-297.
Abstract
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Cubero, E
,
Guimil-Garcia R
,
Luque FJ
,
Eritja R
,
Orozco M
. 2001.
The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine
.
Nucleic acids research. 29(12):2522-2534.
Abstract
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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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D
Perez, A
,
Luque FJ
,
Orozco M
. 2007.
Dynamics of B-DNA on the microsecond time scale
.
Journal of the American Chemical Society. 129(47):14739-14745.
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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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Bidon-Chanal, A
,
Marti MA
,
Estrin DA
,
Luque FJ
. 2007.
Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis
.
Journal of the American Chemical Society. 129(21):6782-6788.
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Alonso, D
,
Dorronsoro I
,
Rubio L
,
Munoz P
,
Garcia-Palomero E
,
Monte DM
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
,
Castro A
et al.
. 2005.
Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE
.
Bioorganic & medicinal chemistry. 13(24):6588-6597.
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Soliva, R
,
Garcia GR
,
Blas JR
,
Eritja R
,
Asensio JL
,
Gonzalez C
,
Luque FJ
,
Orozco M
. 2000.
DNA-triplex stabilizing properties of 8-aminoguanine
.
Nucleic acids research. 28(22):4531-4539.
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Gallego, J
,
Luque FJ
,
Orozco M
,
Burgos C
,
Alvarez-Builla J
,
Rodrigo MM
,
Gago F
. 1994.
DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions
.
Journal of medicinal chemistry. 37(11):1602-1609.
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Curutchet, C
,
Orozco M
,
Luque FJ
,
Mennucci B
,
Tomasi J
. 2006.
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model
.
Journal of Computational Chemistry. 27(15):1769-1780.
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Munoz-Ruiz, P
,
Rubio L
,
Garcia-Palomero E
,
Dorronsoro I
,
del Monte-Millan M
,
Valenzuela R
,
Usan P
,
de Austria C
,
Bartolini M
,
Andrisano V
et al.
. 2005.
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease
.
Journal of medicinal chemistry. 48(23):7223-7233.
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