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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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Martinez, A
,
Alonso M
,
Castro A
,
Dorronsoro I
,
Gelpi JL
,
Luque FJ
,
Perez C
,
Moreno FJ
. 2005.
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors
.
Journal of medicinal chemistry. 48(23):7103-7112.
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Curutchet, C
,
Cammi R
,
Mennucci B
,
Corni S
. 2006.
Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces
.
Journal of Chemical Physics. 125(5)
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Hennebicq, E
,
Beljonne D
,
Curutchet C
,
Scholes GD
,
Silbey RJ
. 2009.
Shared-mode assisted resonant energy transfer in the weak coupling regime
.
Journal of Chemical Physics. 130(21)
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Schmidtke, P
,
Luque FJ
,
Murray JB
,
Barril X
. 2011.
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
.
Journal of the American Chemical Society.
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Perez-Areales, FJ
,
Di Pietro O
,
Espargaro A
,
Vallverdu-Queralt A
,
Galdeano C
,
Ragusa IM
,
Viayna E
,
Guillou C
,
Clos MV
,
B P
et al.
. 2014.
Shogaol-huprine hybrids: Dual antioxidant and anticholinesterase agents with β-amyloid and tau anti-aggregating properties
.
Bioorganic Medicinal Chemistry. 22
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Curutchet, C
,
Orozco M
,
Luque FJ
. 2001.
Solvation in octanol: Parametrization of the continuum MST model
.
Journal of Computational Chemistry. 22(11):1180-1193.
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Viani, L
,
Curutchet C
,
Mennucci B
. 2013.
Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex
.
Journal of Physical Chemistry Letters. 4(3):372-377.
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Girona, V
,
Pacareu C
,
Riera A
,
Pouplana R
,
Castillo M
,
Bolos J
. 1988.
Spectrophotometric determination of the stability of an ampicillin-dicloxacillin suspension
.
Journal of pharmaceutical and biomedical analysis. 6(1):23-28.
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Spyrakis, F
,
Luque FJ
,
Viappiani C
. 2011.
Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities?
Plant science : an international journal of experimental plant biology. 181(1):8-13.
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Pouplana, R
,
Perez C
,
Sanchez J
,
Lozano JJ
,
Puig-Parellada P
. 1999.
The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates
.
Journal of computer-aided molecular design. 13(3):297-313.
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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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Galdeano, C
,
Viayna E
,
Arroyo P
,
Bidon-Chanal A
,
Blas JR
,
Munoz-Torrero D
,
Luque FJ
. 2010.
Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agents
.
Current pharmaceutical design. 16(25):2818-2836.
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Correale, S
,
de Paola I
,
Morgillo CM
,
Federico A
,
Zaccaro L
,
P P
,
Galeone A
,
Fusco A
,
Pedone E
,
Luque FJ
et al.
. 2014.
Structural model of the hUbA1-UbcH10 quaternary complex: In silicoand experimental analysis of the protein-protein interactions between E1, E2 and ubiquitin
.
Plos One. 9
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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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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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Rueda, M
,
Kalko SG
,
Luque FJ
,
Orozco M
. 2003.
The structure and dynamics of DNA in the gas phase
.
Journal of the American Chemical Society. 125(26):8007-8014.
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Noy, A
,
Perez A
,
Marquez M
,
Luque FJ
,
Orozco M
. 2005.
Structure, recognition properties, and flexibility of the DNA.RNA hybrid
.
Journal of the American Chemical Society. 127(13):4910-4920.
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Wright, L
,
Barril X
,
Dymock B
,
Sheridan L
,
Surgenor A
,
Beswick M
,
Drysdale M
,
Collier A
,
Massey A
,
Davies N
et al.
. 2004.
Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms
.
Chemistry & biology. 11(6):775-785.
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Luque, FJ
,
Illas F
,
Pouplana R
. 1989.
Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods
.
Progress in clinical and biological research. 291:373-376.
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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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Pouplana, R
,
Lozano JJ
,
Perez C
,
Ruiz J
. 2002.
Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs
.
Journal of computer-aided molecular design. 16(10):683-709.
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Soteras, I
,
Lozano O
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2008.
Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams
.
The Journal of organic chemistry. 73(19):7756-7763.
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Neugebauer, J
,
Curutchet C
,
Munoz-Losa A
,
Mennucci B
. 2010.
A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings
.
Journal of Chemical Theory and Computation. 6(6):1843-1851.
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Curutchet, C
,
Feist FA
,
Van Averbeke B
,
Mennucci B
,
Jacob J
,
Muellen K
,
Basche T
,
Beljonne D
. 2010.
Superexchange-mediated electronic energy transfer in a model dyad
.
Physical Chemistry Chemical Physics. 12(27):7378-7385.
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