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3
Brough, PA
,
Barril X
,
Beswick M
,
Dymock BW
,
Drysdale MJ
,
Wright L
,
Grant K
,
Massey A
,
Surgenor A
,
Workman P
. 2005.
3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone
.
Bioorganic & medicinal chemistry letters. 15(23):5197-5201.
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4
Barril, X
,
Beswick MC
,
Collier A
,
Drysdale MJ
,
Dymock BW
,
Fink A
,
Grant K
,
Howes R
,
Jordan AM
,
Massey A
et al.
. 2006.
4-Amino derivatives of the Hsp90 inhibitor CCT018159
.
Bioorganic & medicinal chemistry letters. 16(9):2543-2548.
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B
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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Gallego, J
,
Luque FJ
,
Orozco M
,
Gago F
. 1994.
Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs
.
Journal of Biomolecular Structure & Dynamics. 12(1):111-129.
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C
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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Gabba, M
,
Abbruzzetti S
,
Spyrakis F
,
Forti F
,
Bruno S
,
Mozzarelli A
,
Luque FJ
,
Viappiani C
,
Cozzini P
,
Nardini M
et al.
. 2013.
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
.
Plos One. 8:e49770.
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Brough, PA
,
Barril X
,
Borgognoni J
,
Chene P
,
Davies NG
,
Davis B
,
Drysdale MJ
,
Dymock B
,
Eccles SA
,
Garcia-Echeverria C
et al.
. 2009.
Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone
.
Journal of medicinal chemistry. 52(15):4794-4809.
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Spyrakis, F
,
Lucas F
,
Bidon-Chanal A
,
Viappiani C
,
Guallar V
,
Luque FJ
. 2013.
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1957-1967.
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Morreale, A
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2003.
Continuum and discrete calculation of fractional contributions to solvation free energy
.
Journal of computational chemistry. 24(13):1610-1623.
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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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D
Munoz-Ruiz, P
,
Rubio L
,
Garcia-Palomero E
,
Dorronsoro I
,
del Monte-Millan M
,
Valenzuela R
,
Usan P
,
de Austria C
,
Bartolini M
,
Andrisano V
et al.
. 2005.
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease
.
Journal of medicinal chemistry. 48(23):7223-7233.
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Gallego, J
,
Luque FJ
,
Orozco M
,
Burgos C
,
Alvarez-Builla J
,
Rodrigo MM
,
Gago F
. 1994.
DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions
.
Journal of medicinal chemistry. 37(11):1602-1609.
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Soliva, R
,
Garcia GR
,
Blas JR
,
Eritja R
,
Asensio JL
,
Gonzalez C
,
Luque FJ
,
Orozco M
. 2000.
DNA-triplex stabilizing properties of 8-aminoguanine
.
Nucleic acids research. 28(22):4531-4539.
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Alonso, D
,
Dorronsoro I
,
Rubio L
,
Munoz P
,
Garcia-Palomero E
,
Monte DM
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
,
Castro A
et al.
. 2005.
Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE
.
Bioorganic & medicinal chemistry. 13(24):6588-6597.
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E
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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Curutchet, C
,
Novoderezhkin VI
,
Kongsted J
,
Munoz-Losa A
,
van Grondelle R
,
Scholes GD
,
Mennucci B
. 2013.
Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation
.
Journal of Physical Chemistry B. 117(16):4263-4273.
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Flores-Morales, P
,
Diema C
,
Vilaseca M
,
Estelrich J
,
Luque FJ
,
Gutierrez-Oliva S
,
Toro-Labbe A
,
Silva E
. 2011.
Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal
.
Bioorganic & medicinal chemistry. 19(5):1613-1622.
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Llabres, S
,
Vicente-Garcia E
,
Preciado S
,
Guiu C
,
Pouplana R
,
Lavilla R
,
Luque FJ
. 2013.
Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process
.
Chemistry - A European Journal. 19:13355-13361.
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Novoderezhkin, VI
,
Doust AB
,
Curutchet C
,
Scholes GD
,
van Grondelle R
. 2010.
Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory
.
Biophysical Journal. 99(2):344-352.
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Juarez-Jimenez, J
,
Mendes E
,
Galdeano C
,
Martins C
,
Silva DB
,
Marco-Contelles J
,
Carreiras MC
,
Luque FJ
,
Ramsay RR
. 2014.
Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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F
Talavera, D
,
Morreale A
,
Meyer T
,
Hospital A
,
Ferrer-Costa C
,
Gelpi JL
,
de la Cruz X
,
Soliva R
,
Luque FJ
,
Orozco M
. 2006.
A fast method for the determination of fractional contributions to solvation in proteins
.
Protein science : a publication of the Protein Society. 15(11):2525-2533.
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Howes, R
,
Barril X
,
Dymock BW
,
Grant K
,
Northfield CJ
,
Robertson AG
,
Surgenor A
,
Wayne J
,
Wright L
,
James K
et al.
. 2006.
A fluorescence polarization assay for inhibitors of Hsp90
.
Analytical Biochemistry. 350(2):202-213.
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Guilloux, LV
,
Schmidtke P
,
Tuffery P
. 2009.
Fpocket: an open source platform for ligand pocket detection
.
BMC bioinformatics. 10:168-168.
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Schmidtke, P
,
Guilloux LV
,
Maupetit J
,
Tuffery P
. 2010.
Fpocket: Online Tools for Protein Ensemble Pocket Detection and Tracking
.
Nucleic acids research.
Abstract
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H
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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