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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.
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Faustino, I
,
Avino A
,
Marchan I
,
Luque FJ
,
Eritja R
,
Orozco M
. 2009.
Unique tautomeric and recognition properties of thioketothymines?
Journal of the American Chemical Society. 131(35):12845-12853.
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T
Garcia, GR
,
Bachi A
,
Eritja R
,
Luque FJ
,
Orozco M
. 1998.
Triple helix stabilization properties of oligonucleotides containing 8-amino-2'-deoxyguanosine
.
Bioorganic & medicinal chemistry letters. 8(21):3011-3016.
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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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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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Perez, A
,
Lankas F
,
Luque FJ
,
Orozco M
. 2008.
Towards a molecular dynamics consensus view of B-DNA flexibility
.
Nucleic acids research. 36(7):2379-2394.
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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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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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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.
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Ribas, J
,
Cubero E
,
Luque FJ
,
Orozco M
. 2002.
Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment
.
The Journal of organic chemistry. 67(20):7057-7065.
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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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Soliva, R
,
Almansa C
,
Kalko SG
,
Luque FJ
,
Orozco M
. 2003.
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?
Journal of medicinal chemistry. 46(8):1372-1382.
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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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Orozco, M
,
Perez A
,
Noy A
,
Luque FJ
. 2003.
Theoretical methods for the simulation of nucleic acids
.
Chemical Society Reviews. 32(6):350-364.
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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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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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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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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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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.
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S
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
,
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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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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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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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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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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