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A
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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Aleman, C
,
Roca R
,
Luque FJ
,
Orozco M
. 1997.
Helical preferences of alanine, glycine, and aminoisobutyric homopeptides
.
Proteins. 28(1):83-93.
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Alhambra, C
,
Luque FJ
,
Portugal J
,
Orozco M
. 1995.
Molecular dynamics study of the binding of elsamicin A to DNA
.
European journal of biochemistry / FEBS. 230(2):555-566.
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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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Amat, M
,
Perez M
,
Llor N
,
Escolano C
,
Luque FJ
,
Molins E
,
Bosch J
. 2004.
Conjugate additions to phenylglycinol-derived unsaturated delta-lactams. Enantioselective synthesis of uleine alkaloids
.
The Journal of organic chemistry. 69(25):8681-8693.
Abstract
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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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Avino, A
,
Morales JC
,
Frieden M
,
de la Torre BG
,
Garcia RG
,
Cubero E
,
Luque FJ
,
Orozco M
,
Azorin F
,
Eritja R
. 2001.
Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation
.
Bioorganic & medicinal chemistry letters. 11(13):1761-1763.
Abstract
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B
Barril, X
,
Orozco M
,
Luque FJ
. 1999.
Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase
.
Journal of medicinal chemistry. 42(25):5110-5119.
Abstract
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Barril, X
,
Aleman C
,
Orozco M
,
Luque FJ
. 1998.
Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
.
Proteins. 32(1):67-79.
Abstract
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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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Barril, X
,
Kalko SG
,
Orozco M
,
Luque FJ
. 2002.
Rational design of reversible acetylcholinesterase inhibitors
.
Mini reviews in medicinal chemistry. 2(1):27-36.
Abstract
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Barril, X
,
Orozco M
,
Luque FJ
. 2001.
Towards improved acetylcholinesterase inhibitors: a structural and computational approach
.
Mini reviews in medicinal chemistry. 1(3):255-266.
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Bettati, S
,
Luque FJ
,
Viappiani C
. 2011.
Protein dynamics: experimental and computational approaches
.
Biochimica et biophysica acta. 1814(8):913-915.
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Bidon-Chanal, A
,
Marti MA
,
Crespo A
,
Milani M
,
Orozco M
,
Bolognesi M
,
Luque FJ
,
Estrin DA
. 2006.
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N
.
Proteins. 64(2):457-464.
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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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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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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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Blas, JR
,
Marquez M
,
Sessler JL
,
Luque FJ
,
Orozco M
. 2002.
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces
.
Journal of the American Chemical Society. 124(43):12796-12805.
Abstract
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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.
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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Blas, JR
,
Luque FJ
,
Orozco M
. 2004.
Unique tautomeric properties of isoguanine
.
Journal of the American Chemical Society. 126(1):154-164.
Abstract
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Boechi, L
,
Marti MA
,
Milani M
,
Bolognesi M
,
Luque FJ
,
Estrin DA
. 2008.
Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O
.
Proteins. 73(2):372-379.
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Boechi, L
,
Manez PA
,
Luque FJ
,
Marti MA
,
Estrin DA
. 2010.
Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO Bacillus subtilis case
.
Proteins. 78(4):962-970.
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Bolea, I
,
Juarez-Jimenez J
,
de los Rios C
,
Chioua M
,
Pouplana R
,
Luque FJ
,
Unzeta M
,
Marco-Contelles J
,
Samadi A
. 2011.
Synthesis, Biological Evaluation and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids, as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer's Di
.
Journal of medicinal chemistry.
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