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2012
Perez, A
,
Luque FJ
,
Orozco M
. 2012.
Frontiers in Molecular Dynamics Simulations of DNA
.
Acc. Chem. Res.. 45
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Forti, F
,
Cavasotto CN
,
Orozco M
,
Barril X
,
Luque FJ
. 2012.
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules
.
J. Chem. Theory Comput.. 8
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2011
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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2010
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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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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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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Faustino, I
,
Avino A
,
Marchan I
,
Luque FJ
,
Eritja R
,
Orozco M
. 2009.
Unique tautomeric and recognition properties of thioketothymines?
Journal of the American Chemical Society. 131(35):12845-12853.
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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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2008
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.
Abstract
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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.
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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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Perez, A
,
Lankas F
,
Luque FJ
,
Orozco M
. 2008.
Towards a molecular dynamics consensus view of B-DNA flexibility
.
Nucleic acids research. 36(7):2379-2394.
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Noy, A
,
Luque FJ
,
Orozco M
. 2008.
Theoretical analysis of antisense duplexes: determinants of the RNase H susceptibility
.
Journal of the American Chemical Society. 130(11):3486-3496.
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Forti, F
,
Barril X
,
Luque FJ
,
Orozco M
. 2008.
Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian
.
Journal of computational chemistry. 29(4):578-587.
Abstract
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Vazquez-Mayagoita, A
,
Huertas O
,
Fuentes-Cabrera M
,
Sumpter BG
,
Orozco M
,
Luque FJ
. 2008.
Ab initio study of naphtho-homologated DNA bases
.
The journal of physical chemistry.B. 112(7):2179-2186.
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2007
Perez, A
,
Luque FJ
,
Orozco M
. 2007.
Dynamics of B-DNA on the microsecond time scale
.
Journal of the American Chemical Society. 129(47):14739-14745.
Abstract
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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.
Abstract
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Blas, JR
,
Lopez-Bes JM
,
Marquez M
,
Sessler JL
,
Luque FJ
,
Orozco M
. 2007.
Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution
.
Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116.
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2006
Huertas, O
,
Poater J
,
Fuentes-Cabrera M
,
Orozco M
,
Sola M
,
Luque FJ
. 2006.
Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives
.
The journal of physical chemistry.A. 110(44):12249-12258.
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Talavera, D
,
Morreale A
,
Meyer T
,
Hospital A
,
Ferrer-Costa C
,
Gelpi JL
,
de la Cruz X
,
Soliva R
,
Luque FJ
,
Orozco M
. 2006.
A fast method for the determination of fractional contributions to solvation in proteins
.
Protein science : a publication of the Protein Society. 15(11):2525-2533.
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Bidon-Chanal, A
,
Marti MA
,
Crespo A
,
Milani M
,
Orozco M
,
Bolognesi M
,
Luque FJ
,
Estrin DA
. 2006.
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N
.
Proteins. 64(2):457-464.
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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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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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Sponer, J
,
Jurecka P
,
Marchan I
,
Luque FJ
,
Orozco M
,
Hobza P
. 2006.
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps
.
Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865.
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Cubero, E
,
Luque FJ
,
Orozco M
. 2006.
Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA
.
Biophysical journal. 90(3):1000-1008.
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