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2005
Rueda, M
,
Luque FJ
,
Orozco M
. 2005.
Nature of minor-groove binders-DNA complexes in the gas phase
.
Journal of the American Chemical Society. 127(33):11690-11698.
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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.
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2006
Soteras, I
,
Lozano O
,
Gomez-Esque A
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2006.
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates
.
Journal of the American Chemical Society. 128(20):6581-6588.
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2008
Farrera, JA
,
Canal I
,
Hidalgo-Fernandez P
,
Perez-Garcia ML
,
Huertas O
,
Luque FJ
. 2008.
Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin
.
Chemistry (Weinheim an der Bergstrasse, Germany). 14(7):2277-2285.
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2009
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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2010
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.
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Viayna, E
,
Gomez T
,
Galdeano C
,
Ramirez L
,
Ratia M
,
Badia A
,
Clos MV
,
Verdaguer E
,
Junyent F
,
Camins A
et al.
. 2010.
Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates
.
ChemMedChem. 5(11):1855-1870.
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