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Curutchet, C
,
Salichs A
,
Barril X
,
Orozco M
,
Luque FJ
. 2003.
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study
.
Journal of Computational Chemistry. 24(1):32-45.
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Cubero, E
,
Abrescia NG
,
Subirana JA
,
Luque FJ
,
Orozco M
. 2003.
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex
.
Journal of the American Chemical Society. 125(47):14603-14612.
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Cubero, E
,
Avino A
,
de la Torre BG
,
Frieden M
,
Eritja R
,
Luque FJ
,
Gonzalez C
,
Orozco M
. 2002.
Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives
.
Journal of the American Chemical Society. 124(12):3133-3142.
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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.
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Cubero, E
,
Luque FJ
,
Orozco M
. 2006.
Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA
.
Biophysical journal. 90(3):1000-1008.
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Cubero, E
,
Luque FJ
,
Orozco M
. 2001.
Theoretical studies of d(A:T)-based parallel-stranded DNA duplexes
.
Journal of the American Chemical Society. 123(48):12018-12025.
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Cubero, E
,
Luque FJ
,
Orozco M
. 1998.
Is polarization important in cation-pi interactions?
Proceedings of the National Academy of Sciences of the United States of America. 95(11):5976-5980.
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Crespo, A
,
Marti MA
,
Kalko SG
,
Morreale A
,
Orozco M
,
Gelpi JL
,
Luque FJ
,
Estrin DA
. 2005.
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism
.
Journal of the American Chemical Society. 127(12):4433-4444.
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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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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.
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Cardenas, C
,
Bidon-Chanal A
,
Conejeros P
,
Arenas G
,
Marshall S
,
Luque FJ
. 2010.
Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar
.
Journal of computer-aided molecular design. 24(12):1035-1051.
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Capece, L
,
Marti MA
,
Bidon-Chanal A
,
Nadra A
,
Luque FJ
,
Estrin DA
. 2009.
High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases
.
Proteins. 75(4):885-894.
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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.
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Camps, P
,
Achab ER
,
Morral J
,
Munoz-Torrero D
,
Badia A
,
Banos JE
,
Vivas NM
,
Barril X
,
Orozco M
,
Luque FJ
. 2000.
New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease
.
Journal of medicinal chemistry. 43(24):4657-4666.
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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Camps, P
,
Formosa X
,
Galdeano C
,
Gomez T
,
Munoz-Torrero D
,
Scarpellini M
,
Viayna E
,
Badia A
,
Clos MV
,
Camins A
et al.
. 2008.
Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation
.
Journal of medicinal chemistry. 51(12):3588-3598.
Abstract
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Camps, P
,
Formosa X
,
Galdeano C
,
Munoz-Torrero D
,
Ramirez L
,
Gomez E
,
Isambert N
,
Lavilla R
,
Badia A
,
Clos MV
et al.
. 2009.
Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds
.
Journal of medicinal chemistry. 52(17):5365-5379.
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
,
Gomez E
,
Munoz-Torrero D
,
Badia A
,
Clos M V
,
Curutchet C
,
Munoz-Muriedas J
,
Luque FJ
. 2006.
Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole
.
Journal of Medicinal Chemistry. 49(23):6833-6840.
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B
Butler, KT
,
Luque FJ
,
Barril X
. 2009.
Toward accurate relative energy predictions of the bioactive conformation of drugs
.
Journal of computational chemistry. 30(4):601-610.
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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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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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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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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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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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