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2011
Manez, AP
,
Lu C
,
Boechi L
,
Marti MA
,
Shepherd M
,
Wilson JL
,
Poole RK
,
Luque FJ
,
Yeh SR
,
Estrin DA
. 2011.
Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni
.
Biochemistry. 50(19):3946-3956.
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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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Spyrakis, F
,
Faggiano S
,
Abbruzzetti S
,
Dominici P
,
Cacciatori E
,
Astegno A
,
Droghetti E
,
Feis A
,
Smulevich G
,
Bruno S
et al.
. 2011.
Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana
.
The journal of physical chemistry.B. 115(14):4138-4146.
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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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Spyrakis, F
,
BidonChanal A
,
Barril X
,
Luque FJ
. 2011.
Protein flexibility and ligand recognition: challenges for molecular modeling
.
Current topics in medicinal chemistry. 11(2):192-210.
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Andrews, DL
,
Curutchet C
,
Scholes GD
. 2011.
Resonance energy transfer: Beyond the limits
.
Laser & Photonics Reviews. 5(1):114-123.
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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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Hossein-Nejad, H
,
Curutchet C
,
Kubica A
,
Scholes GD
. 2011.
Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins
.
Journal of Physical Chemistry B. 115(18):5243-5253.
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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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2010
Schmidtke, P
,
Barril X
. 2010.
Understanding and predicting druggability. A high-throughput method for detection of drug binding sites
.
Journal of medicinal chemistry. 53:5858-5867.
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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).
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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.
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Soteras, I
,
Orozco M
,
Luque FJ
. 2010.
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
.
Journal of computer-aided molecular design. 24(4):281-291.
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Rondeau-Gagne, S
,
Curutchet C
,
Grenier F
,
Scholes GD
,
Morin J-F
. 2010.
Synthesis, characterization and DFT calculations of new ethynyl-bridged C-60 derivatives
.
Tetrahedron. 66(23):4230-4242.
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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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Schmidtke, P
,
Souaille C
,
Estienne F
,
Baurin N
,
Kroemer RT
. 2010.
Large-Scale Comparison of Four Binding Site Detection Algorithms
.
Journal of Chemical Information and Modeling.
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2009
Faggiano, S
,
Abbruzzetti S
,
Spyrakis F
,
Grandi E
,
Viappiani C
,
Bruno S
,
Mozzarelli A
,
Cozzini P
,
Astegno A
,
Dominici P
et al.
. 2009.
Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana
.
The journal of physical chemistry.B. 113(49):16028-16038.
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Noy, A
,
Soteras I
,
Luque FJ
,
Orozco M
. 2009.
The impact of monovalent ion force field model in nucleic acids simulations
.
Physical chemistry chemical physics : PCCP. 11(45):10596-10607.
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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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Perez, DI
,
Conde S
,
Perez C
,
Gil C
,
Simon D
,
Wandosell F
,
Moreno FJ
,
Gelpi JL
,
Luque FJ
,
Martinez A
. 2009.
Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools
.
Bioorganic & medicinal chemistry. 17(19):6914-6925.
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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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Soteras, I
,
Forti F
,
Orozco M
,
Luque FJ
. 2009.
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies
.
The journal of physical chemistry.B. 113(27):9330-9334.
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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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Marco-Contelles, J
,
Leon R
,
de los Rios C
,
Samadi A
,
Bartolini M
,
Andrisano V
,
Huertas O
,
Barril X
,
Luque FJ
,
Rodriguez-Franco MI
et al.
. 2009.
Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease
.
Journal of medicinal chemistry. 52(9):2724-2732.
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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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