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M
Perissinotti, LL
,
Marti MA
,
Doctorovich F
,
Luque FJ
,
Estrin DA
. 2008.
A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion
.
Biochemistry. 47(37):9793-9802.
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Martin-Santamaria, S
,
Munoz-Muriedas J
,
Luque FJ
,
Gago F
. 2004.
Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis
.
Journal of medicinal chemistry. 47(18):4471-4482.
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Viani, L
,
Corbella M
,
Curutchet C
,
O'Reilly EJ
,
Olaya-Castro A
,
Mennucci B
. 2014.
Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex
.
Phys. Chem. Chem. Phys.. 16:16302-16311.
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Fradera, X
,
Marquez M
,
Smith BD
,
Orozco M
,
Luque FJ
. 2003.
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation
.
The Journal of organic chemistry. 68(12):4663-4673.
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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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Munoz-Muriedas, J
,
Lopez JM
,
Orozco M
,
Luque FJ
. 2004.
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease
.
Current pharmaceutical design. 10(25):3131-3140.
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N
Sponer, J
,
Jurecka P
,
Marchan I
,
Luque FJ
,
Orozco M
,
Hobza P
. 2006.
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps
.
Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865.
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Rey-Carrizo, M
,
Gazzarrini S
,
Llabrés S
,
Frigolé-Vivas M
,
Juárez-Jiménez J
,
Font-Bardia M
,
Naesens L
,
Moroni A
,
Luque JF
,
Vázquez S
. 2015.
New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode
.
European Journal of Medicinal Chemistry. 96:318-329.
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Leon, R
,
de los Rios C
,
Marco-Contelles J
,
Huertas O
,
Barril X
,
Luque FJ
,
Lopez MG
,
Garcia AG
,
Villarroya M
. 2008.
New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties
.
Bioorganic & medicinal chemistry. 16(16):7759-7769.
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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.
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Marti, MA
,
Capece L
,
Bidon-Chanal A
,
Crespo A
,
Guallar V
,
Luque FJ
,
Estrin DA
. 2008.
Nitric oxide reactivity with globins as investigated through computer simulation
.
Methods in enzymology. 437:477-498.
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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.
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Viayna, E
,
Gomez T
,
Galdeano C
,
Ramirez L
,
Ratia M
,
Badia A
,
Clos MV
,
Verdaguer E
,
Junyent F
,
Camins A
et al.
. 2010.
Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates
.
ChemMedChem. 5(11):1855-1870.
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Dymock, BW
,
Barril X
,
Brough PA
,
Cansfield JE
,
Massey A
,
McDonald E
,
Hubbard RE
,
Surgenor A
,
Roughley SD
,
Webb P
et al.
. 2005.
Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
.
Journal of medicinal chemistry. 48(13):4212-4215.
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Eccles, SA
,
Massey A
,
Raynaud FI
,
Sharp SY
,
Box G
,
Valenti M
,
Patterson L
,
de Brandon HA
,
Gowan S
,
Boxall F
et al.
. 2008.
NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis
.
Cancer research. 68(8):2850-2860.
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O
Montero, MT
,
Pouplana R
,
Valls O
,
Garcia S
. 1986.
On the binding of cinmetacin and indomethacin to human serum albumin
.
The Journal of pharmacy and pharmacology. 38(12):925-927.
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Klamt, A
,
Mennucci B
,
Tomasi J
,
Barone V
,
Curutchet C
,
Orozco M
,
Luque FJ
. 2009.
On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"
.
Accounts of Chemical Research. 42(4):489-492.
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Spyrakis, F
,
Bruno S
,
Bidon-Chanal A
,
Luque FJ
,
Abbruzzetti S
,
Viappiani C
,
Dominici P
,
Mozzarelli A
. 2011.
Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport
.
IUBMB life. 63(5):355-362.
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P
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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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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Aymami, J
,
Barril X
,
Rodríguez-pascau L
,
Martinell M
. 2013.
Pharmacological chaperones for enzyme enhancement therapy in genetic diseases
.
2:109-124.
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Curutchet, C
,
Kongsted J
,
Munoz-Losa A
,
Hossein-Nejad H
,
Scholes GD
,
Mennucci B
. 2011.
Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
.
Journal of the American Chemical Society. 133(9):3078-3084.
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Ruiz-Rodriguez, J
,
Miguel M
,
Preciado S
,
Acosta GA
,
Adan J
,
Bidon-Chanal A
,
Luque FJ
,
Mitjans F
,
Lavilla R
,
Albericio F
. 2014.
Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity
.
Chemical Science. 5
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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.
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Q
Ruiz, J
,
Lopez M
,
Mila J
,
Lozoya E
,
Lozano JJ
,
Pouplana R
. 1993.
QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues
.
Journal of computer-aided molecular design. 7(2):183-198.
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