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1988
Girona, V
,
Pacareu C
,
Riera A
,
Pouplana R
,
Castillo M
,
Bolos J
. 1988.
Spectrophotometric determination of the stability of an ampicillin-dicloxacillin suspension
.
Journal of pharmaceutical and biomedical analysis. 6(1):23-28.
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1998
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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1999
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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2000
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.
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2001
Curutchet, C
,
Orozco M
,
Luque FJ
. 2001.
Solvation in octanol: Parametrization of the continuum MST model
.
Journal of Computational Chemistry. 22(11):1180-1193.
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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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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.
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Gelpi, JL
,
Kalko SG
,
Barril X
,
Cirera J
,
de Cruz LX
,
Luque FJ
,
Orozco M
. 2001.
Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins
.
Proteins. 45(4):428-437.
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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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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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2002
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.
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Dvir, H
,
Wong DM
,
Harel M
,
Barril X
,
Orozco M
,
Luque FJ
,
Munoz-Torrero D
,
Camps P
,
Rosenberry TL
,
Silman I
et al.
. 2002.
3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates
.
Biochemistry. 41(9):2970-2981.
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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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Fradera, X
,
Cruz D LX
,
Silva CH
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2002.
Ligand-induced changes in the binding sites of proteins
.
Bioinformatics (Oxford, England). 18(7):939-948.
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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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2003
Curutchet, C
,
Cramer CJ
,
Truhlar DG
,
Ruiz-Lopez MF
,
Rinaldi D
,
Orozco M
,
Luque FJ
. 2003.
Electrostatic component of solvation: Comparison of SCRF continuum models
.
Journal of Computational Chemistry. 24(3):284-297.
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Luque, FJ
,
Curutchet C
,
Munoz-Muriedas J
,
Bidon-Chanal A
,
Soteras I
,
Morreale A
,
Gelpi JL
,
Orozco M
. 2003.
Continuum solvation models: Dissecting the free energy of solvation
.
Physical Chemistry Chemical Physics. 5(18):3827-3836.
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Curutchet, C
,
Bofill JM
,
Hernandez B
,
Orozco M
,
Luque FJ
. 2003.
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations
.
Journal of Computational Chemistry. 24(10):1263-1275.
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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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2004
Curutchet, C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2004.
MST study of group contributions for alkane derivatives: effect of the charge normalization
.
Chemical Physics Letters. 384(4-6):299-305.
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Dymock, B
,
Barril X
,
Beswick M
,
Collier A
,
Davies N
,
Drysdale M
,
Fink A
,
Fromont C
,
Hubbard RE
,
Massey A
et al.
. 2004.
Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures
.
Bioorganic & medicinal chemistry letters. 14(2):325-328.
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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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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.
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Morreale, A
,
de la Cruz X
,
Meyer T
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2004.
Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
Proteins. 57(3):458-467.
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