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F. J. Luque
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Journal Article
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.
Abstract
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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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Orozco, M
,
Luque FJ
. 1989.
POEAMS: program for outliers elimination in 'anomalous' multidimensional space
.
Computer applications in the biosciences : CABIOS. 5(3):241-242.
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Orozco, M
,
Luque FJ
. 1988.
POEMS: program for outliers elimination in multidimensional space
.
Computer applications in the biosciences : CABIOS. 4(3):381-385.
Abstract
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Ruiz-Rodriguez, J
,
Miguel M
,
Preciado S
,
Acosta GA
,
Adan J
,
Bidon-Chanal A
,
Luque FJ
,
Mitjans F
,
Lavilla R
,
Albericio F
. 2014.
Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity
.
Chemical Science. 5
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Orozco, M
,
Luque FJ
. 1990.
A practical procedure for the determination of electrostatic charges of large molecules
.
Journal of computer-aided molecular design. 4(4):411-426.
Abstract
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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.
Abstract
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Hernandez, B
,
Curutchet C
,
Colominas C
,
Orozco M
,
Luque FJ
. 2002.
Prediction of conformational free energy differences of solutes in solution: An MC-MST study
.
Molecular Simulation. 28(1-2):153-171.
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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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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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Camps, P
,
Formosa X
,
Galdeano C
,
Munoz-Torrero D
,
Ramirez L
,
Gomez E
,
Isambert N
,
Lavilla R
,
Badia A
,
Clos MV
et al.
. 2009.
Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds
.
Journal of medicinal chemistry. 52(17):5365-5379.
Abstract
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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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Rayo, J
,
Munoz L
,
Rosell G
,
Hammock BD
,
Guerrero A
,
Luque FJ
,
Pouplana R
. 2010.
Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study
.
Journal of molecular modeling. 16(11):1753-1764.
Abstract
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Perez, A
,
Noy A
,
Lankas F
,
Luque FJ
,
Orozco M
. 2004.
The relative flexibility of B-DNA and A-RNA duplexes: database analysis
.
Nucleic acids research. 32(20):6144-6151.
Abstract
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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.
Abstract
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Oliveira, A
,
Singh S
,
Bidon-Chanal A
,
Forti F
,
Marti MA
,
Boechi L
,
Estrin DA
,
Dikshit KL
,
Luque FJ
. 2012.
Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N
.
PLoS ONE. 7
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Lama, A
,
Pawaria S
,
Bidon-Chanal A
,
Anand A
,
Gelpi JL
,
Arya S
,
Marti M
,
Estrin DA
,
Luque FJ
,
Dikshit KL
. 2009.
Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis
.
The Journal of biological chemistry. 284(21):14457-14468.
Abstract
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Marco, E
,
Negri A
,
Luque FJ
,
Gago F
. 2005.
Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations
.
Nucleic acids research. 33(19):6214-6224.
Abstract
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Soliva, R
,
Luque FJ
,
Alhambra C
,
Orozco M
. 1999.
Role of sugar re-puckering in the transition of A and B forms of DNA in solution. A molecular dynamics study
.
Journal of Biomolecular Structure & Dynamics. 17(1):89-99.
Abstract
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Hernandez, B
,
Orozco M
,
Luque FJ
. 1997.
Role of tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase
.
Journal of computer-aided molecular design. 11(2):153-162.
Abstract
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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.
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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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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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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