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Rueda, M
,
Kalko SG
,
Luque FJ
,
Orozco M
. 2003.
The structure and dynamics of DNA in the gas phase
.
Journal of the American Chemical Society. 125(26):8007-8014.
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Noy, A
,
Perez A
,
Marquez M
,
Luque FJ
,
Orozco M
. 2005.
Structure, recognition properties, and flexibility of the DNA.RNA hybrid
.
Journal of the American Chemical Society. 127(13):4910-4920.
Abstract
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Wright, L
,
Barril X
,
Dymock B
,
Sheridan L
,
Surgenor A
,
Beswick M
,
Drysdale M
,
Collier A
,
Massey A
,
Davies N
et al.
. 2004.
Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms
.
Chemistry & biology. 11(6):775-785.
Abstract
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Luque, FJ
,
Illas F
,
Pouplana R
. 1989.
Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods
.
Progress in clinical and biological research. 291:373-376.
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Barril, X
,
Brough P
,
Drysdale M
,
Hubbard RE
,
Massey A
,
Surgenor A
,
Wright L
. 2005.
Structure-based discovery of a new class of Hsp90 inhibitors
.
Bioorganic & medicinal chemistry letters. 15(23):5187-5191.
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Pouplana, R
,
Lozano JJ
,
Perez C
,
Ruiz J
. 2002.
Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs
.
Journal of computer-aided molecular design. 16(10):683-709.
Abstract
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Soteras, I
,
Lozano O
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2008.
Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams
.
The Journal of organic chemistry. 73(19):7756-7763.
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Neugebauer, J
,
Curutchet C
,
Munoz-Losa A
,
Mennucci B
. 2010.
A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings
.
Journal of Chemical Theory and Computation. 6(6):1843-1851.
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Curutchet, C
,
Feist FA
,
Van Averbeke B
,
Mennucci B
,
Jacob J
,
Muellen K
,
Basche T
,
Beljonne D
. 2010.
Superexchange-mediated electronic energy transfer in a model dyad
.
Physical Chemistry Chemical Physics. 12(27):7378-7385.
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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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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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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.
Abstract
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Marco, JL
,
de los Rios C
,
Garcia AG
,
Villarroya M
,
Carreiras MC
,
Martins C
,
Eleuterio A
,
Morreale A
,
Orozco M
,
Luque FJ
. 2004.
Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors
.
Bioorganic & medicinal chemistry. 12(9):2199-2218.
Abstract
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Rondeau-Gagne, S
,
Curutchet C
,
Grenier F
,
Scholes GD
,
Morin J-F
. 2010.
Synthesis, characterization and DFT calculations of new ethynyl-bridged C-60 derivatives
.
Tetrahedron. 66(23):4230-4242.
Abstract
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Camps, P
,
Gomez E
,
Munoz-Torrero D
,
Badia A
,
Vivas NM
,
Barril X
,
Orozco M
,
Luque FJ
. 2001.
Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors
.
Journal of medicinal chemistry. 44(26):4733-4736.
Abstract
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Camps, P
,
Achab ER
,
Gorbig DM
,
Morral J
,
Munoz-Torrero D
,
Badia A
,
Banos EJ
,
Vivas NM
,
Barril X
,
Orozco M
et al.
. 1999.
Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease
.
Journal of medicinal chemistry. 42(17):3227-3242.
Abstract
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Castano, T
,
Wang H
,
Campillo NE
,
Ballester S
,
Gonzalez-Garcia C
,
Hernandez J
,
Perez C
,
Cuenca J
,
Perez-Castillo A
,
Martinez A
et al.
. 2009.
Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors
.
ChemMedChem. 4(5):866-876.
Abstract
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Camps, P
,
Formosa X
,
Galdeano C
,
Gomez T
,
Munoz-Torrero D
,
Ramirez L
,
Viayna E
,
Gomez E
,
Isambert N
,
Lavilla R
et al.
. 2010.
Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates
.
Chemico-biological interactions.
Abstract
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Marco-Contelles, J
,
Leon R
,
de los Rios C
,
Samadi A
,
Bartolini M
,
Andrisano V
,
Huertas O
,
Barril X
,
Luque FJ
,
Rodriguez-Franco MI
et al.
. 2009.
Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease
.
Journal of medicinal chemistry. 52(9):2724-2732.
Abstract
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Hernandez, B
,
Orozco M
,
Luque FJ
. 1996.
Tautomerism of xanthine and alloxanthine: a model for substrate recognition by xanthine oxidase
.
Journal of computer-aided molecular design. 10(6):535-544.
Abstract
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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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Noy, A
,
Luque FJ
,
Orozco M
. 2008.
Theoretical analysis of antisense duplexes: determinants of the RNase H susceptibility
.
Journal of the American Chemical Society. 130(11):3486-3496.
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Rueda, M
,
Luque FJ
,
Orozco M
. 2002.
A theoretical investigation on the effect of remote amino groups in hydrogen bonding of nucleic acids
.
Biopolymers. 61(1):52-60.
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Orozco, M
,
Luque FJ
. 2000.
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
.
Chemical reviews. 100(11):4187-4226.
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Orozco, M
,
Luque FJ
. 2001.
Theoretical methods for the description of the solvent effect in biomolecular systems. (Chem. Rev. 2000, 100, 4187-4226. Published on the web oct 21, 2000.)
.
Chemical reviews. 101(1):203-204.
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