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F
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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Luque, FJ
,
Barril X
,
Orozco M
. 1999.
Fractional description of free energies of solvation
.
Journal of computer-aided molecular design. 13(2):139-152.
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Munoz-Losa, A
,
Curutchet C
,
Krueger BP
,
Hartsell LR
,
Mennucci B
. 2009.
Fretting about FRET: Failure of the Ideal Dipole Approximation
.
Biophysical Journal. 96(12):4779-4788.
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Perez, A
,
Luque FJ
,
Orozco M
. 2012.
Frontiers in Molecular Dynamics Simulations of DNA
.
Acc. Chem. Res.. 45
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G
Rueda, M
,
Luque FJ
,
Orozco M
. 2006.
G-quadruplexes can maintain their structure in the gas phase
.
Journal of the American Chemical Society. 128(11):3608-3619.
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Svozil, D
,
Sponer JE
,
Marchan I
,
Perez A
,
3rd CTE
,
Forti F
,
Luque FJ
,
Orozco M
,
Sponer J
. 2008.
Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids
.
The journal of physical chemistry.B. 112(27):8188-8197.
Abstract
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H
Aleman, C
,
Roca R
,
Luque FJ
,
Orozco M
. 1997.
Helical preferences of alanine, glycine, and aminoisobutyric homopeptides
.
Proteins. 28(1):83-93.
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Capece, L
,
Marti MA
,
Bidon-Chanal A
,
Nadra A
,
Luque FJ
,
Estrin DA
. 2009.
High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases
.
Proteins. 75(4):885-894.
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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.
Abstract
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Cubero, E
,
Avino A
,
de la Torre BG
,
Frieden M
,
Eritja R
,
Luque FJ
,
Gonzalez C
,
Orozco M
. 2002.
Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives
.
Journal of the American Chemical Society. 124(12):3133-3142.
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Scholes, GD
,
Curutchet C
,
Mennucci B
,
Cammi R
,
Tomasi J
. 2007.
How solvent controls electronic energy transfer and light harvesting
.
Journal of Physical Chemistry B. 111(25):6978-6982.
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Curutchet, C
,
Scholes GD
,
Mennucci B
,
Cammi R
. 2007.
How solvent controls electronic energy transfer and light harvesting: Toward a quantum-mechanical description of reaction field and screening effects
.
Journal of Physical Chemistry B. 111(46):13253-13265.
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Galdeano, C
,
Viayna E
,
Sola I
,
Formosa X
,
Camps P
,
Badia A
,
Clos MV
,
Relat J
,
Ratia M
,
Bartolini M
et al.
. 2012.
Huprine–Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer’s and Prion Diseases
.
J. Med. Chem. . 55
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Munoz-Muriedas, J
,
Perspicace S
,
Bech N
,
Guccione S
,
Orozco M
,
Luque FJ
. 2005.
Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient
.
Journal of computer-aided molecular design. 19(6):401-419.
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Munoz-Muriedas, J
,
Barril X
,
Lopez JM
,
Orozco M
,
Luque FJ
. 2007.
A hydrophobic similarity analysis of solvation effects on nucleic acid bases
.
Journal of molecular modeling. 13(2):357-365.
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Munoz, J
,
Barril X
,
Hernandez B
,
Orozco M
,
Luque FJ
. 2002.
Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index
.
Journal of computational chemistry. 23(5):554-563.
Abstract
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I
Wong, CY
,
Curutchet C
,
Tretiak S
,
Scholes GD
. 2009.
Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes
.
Journal of Chemical Physics. 130(8)
Abstract
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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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Soteras, I
,
Orozco M
,
Luque FJ
. 2008.
Induction effects in metal cation-benzene complexes
.
Physical chemistry chemical physics : PCCP. 10(19):2616-2624.
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Sharp, SY
,
Prodromou C
,
Boxall K
,
Powers MV
,
Holmes JL
,
Box G
,
Matthews TP
,
Cheung KM
,
Kalusa A
,
James K
et al.
. 2007.
Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
.
Molecular cancer therapeutics. 6(4):1198-1211.
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Cubero, E
,
Luque FJ
,
Orozco M
. 1998.
Is polarization important in cation-pi interactions?
Proceedings of the National Academy of Sciences of the United States of America. 95(11):5976-5980.
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K
Oliveira, A
,
Allegri A
,
Bidon-Chanal A
,
Knipp M
,
Roitberg A
,
Abbruzzetti S
,
Viappiani C
,
Luque FJ
. 2013.
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta1-3 mutant
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1711-1721.
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L
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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Barril, X
. 2014.
Ligand discovery: Docking points.
.
Nature chemistry. 6(7):560-561.
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Forti, F
,
Boechi L
,
Bikiel D
,
Marti MA
,
Nardini M
,
Bolognesi M
,
Viappiani C
,
Estrin D
,
Luque FJ
. 2011.
Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly
.
The journal of physical chemistry.B.
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