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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
,
Brough P
,
Drysdale M
,
Hubbard RE
,
Massey A
,
Surgenor A
,
Wright L
. 2005.
Structure-based discovery of a new class of Hsp90 inhibitors
.
Bioorganic & medicinal chemistry letters. 15(23):5187-5191.
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Barril, X
,
Hubbard RE
,
Morley SD
. 2004.
Virtual screening in structure-based drug discovery
.
Mini reviews in medicinal chemistry. 4(7):779-791.
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Barril, X
,
Kalko SG
,
Orozco M
,
Luque FJ
. 2002.
Rational design of reversible acetylcholinesterase inhibitors
.
Mini reviews in medicinal chemistry. 2(1):27-36.
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Barril, X
,
Morley SD
. 2005.
Unveiling the full potential of flexible receptor docking using multiple crystallographic structures
.
Journal of medicinal chemistry. 48(13):4432-4443.
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Barril, X
,
Orozco M
,
Luque FJ
. 2001.
Towards improved acetylcholinesterase inhibitors: a structural and computational approach
.
Mini reviews in medicinal chemistry. 1(3):255-266.
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Barril, X
,
Orozco M
,
Luque FJ
. 1999.
Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase
.
Journal of medicinal chemistry. 42(25):5110-5119.
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Barril, X
,
Soliva R
. 2006.
Molecular modelling
.
Molecular bioSystems. 2(12):660-681.
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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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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.
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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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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.
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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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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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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
,
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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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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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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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.
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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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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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