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Rueda, M
,
Luque FJ
,
Orozco M
. 2005.
Nature of minor-groove binders-DNA complexes in the gas phase
.
Journal of the American Chemical Society. 127(33):11690-11698.
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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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Soteras, I
,
Lozano O
,
Gomez-Esque A
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2006.
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates
.
Journal of the American Chemical Society. 128(20):6581-6588.
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Luisi, B
,
Orozco M
,
Sponer J
,
Luque FJ
,
Shakked Z
. 1998.
On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules
.
Journal of Molecular Biology. 279(5):1123-1136.
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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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Morreale, A
,
de la Cruz X
,
Meyer T
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2005.
Partition of protein solvation into group contributions from molecular dynamics simulations
.
Proteins. 58(1):101-109.
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Soteras, I
,
Forti F
,
Orozco M
,
Luque FJ
. 2009.
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies
.
The journal of physical chemistry.B. 113(27):9330-9334.
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Soteras, I
,
Orozco M
,
Luque FJ
. 2010.
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
.
Journal of computer-aided molecular design. 24(4):281-291.
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Orozco, M
,
Luque FJ
. 1989.
POEAMS: program for outliers elimination in 'anomalous' multidimensional space
.
Computer applications in the biosciences : CABIOS. 5(3):241-242.
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Orozco, M
,
Luque FJ
. 1988.
POEMS: program for outliers elimination in multidimensional space
.
Computer applications in the biosciences : CABIOS. 4(3):381-385.
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Orozco, M
,
Luque FJ
. 1990.
A practical procedure for the determination of electrostatic charges of large molecules
.
Journal of computer-aided molecular design. 4(4):411-426.
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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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Hernandez, B
,
Curutchet C
,
Colominas C
,
Orozco M
,
Luque FJ
. 2002.
Prediction of conformational free energy differences of solutes in solution: An MC-MST study
.
Molecular Simulation. 28(1-2):153-171.
Abstract
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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.
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Perez, A
,
Noy A
,
Lankas F
,
Luque FJ
,
Orozco M
. 2004.
The relative flexibility of B-DNA and A-RNA duplexes: database analysis
.
Nucleic acids research. 32(20):6144-6151.
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Soliva, R
,
Luque FJ
,
Alhambra C
,
Orozco M
. 1999.
Role of sugar re-puckering in the transition of A and B forms of DNA in solution. A molecular dynamics study
.
Journal of Biomolecular Structure & Dynamics. 17(1):89-99.
Abstract
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Hernandez, B
,
Orozco M
,
Luque FJ
. 1997.
Role of tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase
.
Journal of computer-aided molecular design. 11(2):153-162.
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.
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Curutchet, C
,
Orozco M
,
Luque FJ
. 2001.
Solvation in octanol: Parametrization of the continuum MST model
.
Journal of Computational Chemistry. 22(11):1180-1193.
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.
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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.
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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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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.
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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.
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