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1
Di Pietro, O
,
Viayna E
,
Vicente-Garcia E
,
Bartolini M
,
Ramon R
,
Juarez-Jimenez J
,
Clos MV
,
Perez B
,
Andrisano V
,
Luque FJ
et al.
. 2014.
1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 73
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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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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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4
Brough, PA
,
Aherne W
,
Barril X
,
Borgognoni J
,
Boxall K
,
Cansfield JE
,
Cheung KM
,
Collins I
,
Davies NG
,
Drysdale MJ
et al.
. 2008.
4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer
.
Journal of medicinal chemistry. 51(2):196-218.
Abstract
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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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A
Vazquez-Mayagoita, A
,
Huertas O
,
Fuentes-Cabrera M
,
Sumpter BG
,
Orozco M
,
Luque FJ
. 2008.
Ab initio study of naphtho-homologated DNA bases
.
The journal of physical chemistry.B. 112(7):2179-2186.
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Vazquez-Mayagoitia, A
,
Huertas O
,
Brancolini G
,
Migliore A
,
Sumpter BG
,
Orozco M
,
Luque FJ
,
Felice DR
,
Fuentes-Cabrera M
. 2009.
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine
.
The journal of physical chemistry.B. 113(43):14465-14472.
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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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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2011.
Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases
.
Proteins.
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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2012.
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.
.
Proteins. 80(1):269-80.
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Curutchet, C
,
Poater J
,
Sola M
,
Elguero J
. 2011.
Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles
.
Journal of Physical Chemistry A. 115(30):8571-8577.
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Perez, A
,
Sponer J
,
Jurecka P
,
Hobza P
,
Luque FJ
,
Orozco M
. 2005.
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study
Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066.
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Kolar, M
,
Fanfrlik J
,
Lepsik M
,
Forti F
,
Luque FJ
,
Hobza P
. 2013.
Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches
.
Journal of Physical Chemistry B. 117:5950-5962.
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Juárez-Jiménez, J
,
Barril X
,
Orozco M
,
Pouplana R
,
Luque JF
. 2015.
Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
.
The Journal of Physical Chemistry B. 119:1164-1172.
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B
Huertas, O
,
Blas JR
,
Soteras I
,
Orozco M
,
Luque FJ
. 2006.
Benzoderivatives of nucleic acid bases as modified DNA building blocks
.
The journal of physical chemistry.A. 110(2):510-518.
Abstract
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Beljonne, D
,
Curutchet C
,
Scholes GD
,
Silbey RJ
. 2009.
Beyond Forster Resonance Energy Transfer in Biological and Nanoscale Systems
.
Journal of Physical Chemistry B. 113(19):6583-6599.
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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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Seco, J
,
Luque FJ
,
Barril X
. 2009.
Binding site detection and druggability index from first principles
.
Journal of medicinal chemistry. 52(8):2363-2371.
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Kielland, N
,
Catti F
,
Bello D
,
Isambert N
,
Soteras I
,
Luque FJ
,
Lavilla R
. 2010.
Boron-Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines
.
Chemistry (Weinheim an der Bergstrasse, Germany).
Abstract
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C
Soliva, R
,
Luque FJ
,
Orozco M
. 1999.
Can G-C Hoogsteen-wobble pairs contribute to the stability of d(G. C-C) triplexes?
Nucleic acids research. 27(11):2248-2255.
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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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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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