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Butler, KT
,
Luque FJ
,
Barril X
. 2009.
Toward accurate relative energy predictions of the bioactive conformation of drugs
.
Journal of computational chemistry. 30(4):601-610.
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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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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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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.
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Brancolini, G
,
Migliore A
,
Corni S
,
Fuentes-Cabrera M
,
Luque FJ
,
Di Felice R
. 2013.
Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines
.
ACS Nano. 7:9396-9406.
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Bolea, I
,
Juarez-Jimenez J
,
de los Rios C
,
Chioua M
,
Pouplana R
,
Luque FJ
,
Unzeta M
,
Marco-Contelles J
,
Samadi A
. 2011.
Synthesis, Biological Evaluation and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids, as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer's Di
.
Journal of medicinal chemistry.
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Boechi, L
,
Marti MA
,
Milani M
,
Bolognesi M
,
Luque FJ
,
Estrin DA
. 2008.
Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O
.
Proteins. 73(2):372-379.
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Boechi, L
,
Manez PA
,
Luque FJ
,
Marti MA
,
Estrin DA
. 2010.
Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO Bacillus subtilis case
.
Proteins. 78(4):962-970.
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Blas, JR
,
Huertas O
,
Tabares C
,
Sumpter BG
,
Fuentes-Cabrera M
,
Orozco M
,
Ordejon P
,
Luque FJ
. 2011.
Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases
.
The journal of physical chemistry.A. 115(41):11344-11354.
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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.
Abstract
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Blas, JR
,
Lopez-Bes JM
,
Marquez M
,
Sessler JL
,
Luque FJ
,
Orozco M
. 2007.
Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution
.
Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116.
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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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Bikiel, DE
,
Forti F
,
Boechi L
,
Nardini M
,
Luque FJ
,
Marti MA
,
Estrin DA
. 2010.
Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case
.
The journal of physical chemistry.B. 114(25):8536-8543.
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Bidon-Chanal, A
,
Fuertes A
,
Alonso D
,
Perez DI
,
Martinez A
,
Luque FJ
,
Medina M
. 2013.
Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound pallinurin
.
European Journal of Medicinal Chemistry. 60:479-489.
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Bidon-Chanal, A
,
Marti MA
,
Crespo A
,
Milani M
,
Orozco M
,
Bolognesi M
,
Luque FJ
,
Estrin DA
. 2006.
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N
.
Proteins. 64(2):457-464.
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Bidon-Chanal, A
,
Marti MA
,
Estrin DA
,
Luque FJ
. 2007.
Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis
.
Journal of the American Chemical Society. 129(21):6782-6788.
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Bettati, S
,
Luque FJ
,
Viappiani C
. 2011.
Protein dynamics: experimental and computational approaches
.
Biochimica et biophysica acta. 1814(8):913-915.
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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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Baurin, N
,
Aboul-Ela F
,
Barril X
,
Davis B
,
Drysdale M
,
Dymock B
,
Finch H
,
Fromont C
,
Richardson C
,
Simmonite H
et al.
. 2004.
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets
.
Journal of chemical information and computer sciences. 44(6):2157-2166.
Abstract
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Barril, X
,
Aleman C
,
Orozco M
,
Luque FJ
. 1998.
Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
.
Proteins. 32(1):67-79.
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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Barril, X
,
Luque FJ
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook
.
J. Comput.-Aided Mol. Des.. 26(1)
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Barril, X
. 2014.
Ligand discovery: Docking points.
.
Nature chemistry. 6(7):560-561.
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Barril, X
. 2013.
Druggability predictions: methods, limitations, and applications
.
Wiley Interdisciplinary Reviews: Computational Molecular Science. 3(4):327-338.
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Barril, X
,
Luque JF
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook.
.
Journal of computer-aided molecular design. 26(1):81-6.
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