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Journal Article
Viani, L
,
Corbella M
,
Curutchet C
,
O'Reilly EJ
,
Olaya-Castro A
,
Mennucci B
. 2014.
Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex
.
Phys. Chem. Chem. Phys.. 16:16302-16311.
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Fradera, X
,
Marquez M
,
Smith BD
,
Orozco M
,
Luque FJ
. 2003.
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation
.
The Journal of organic chemistry. 68(12):4663-4673.
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Alhambra, C
,
Luque FJ
,
Portugal J
,
Orozco M
. 1995.
Molecular dynamics study of the binding of elsamicin A to DNA
.
European journal of biochemistry / FEBS. 230(2):555-566.
Abstract
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Munoz-Muriedas, J
,
Lopez JM
,
Orozco M
,
Luque FJ
. 2004.
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease
.
Current pharmaceutical design. 10(25):3131-3140.
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Curutchet, C
,
Bidon-Chanal A
,
Soteras I
,
Orozco M
,
Luque FJ
. 2005.
MST continuum study of the hydration free energies of monovalent ionic species
.
Journal of Physical Chemistry B. 109(8):3565-3574.
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Curutchet, C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2004.
MST study of group contributions for alkane derivatives: effect of the charge normalization
.
Chemical Physics Letters. 384(4-6):299-305.
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Forti, F
,
Cavasotto CN
,
Orozco M
,
Barril X
,
Luque JF
. 2012.
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules
.
Journal of Chemical Theory and Computation. 8(5):1808-1819.
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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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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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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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Camps, P
,
Achab ER
,
Morral J
,
Munoz-Torrero D
,
Badia A
,
Banos JE
,
Vivas NM
,
Barril X
,
Orozco M
,
Luque FJ
. 2000.
New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease
.
Journal of medicinal chemistry. 43(24):4657-4666.
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Zgarbova, M
,
Luque FJ
,
Sponer J
,
Otyepka M
,
Jurecka P
. 2012.
A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects
.
J. Chem. Theory Comput.. 8:3242.
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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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Klamt, A
,
Mennucci B
,
Tomasi J
,
Barone V
,
Curutchet C
,
Orozco M
,
Luque FJ
. 2009.
On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"
.
Accounts of Chemical Research. 42(4):489-492.
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Luisi, B
,
Orozco M
,
Sponer J
,
Luque FJ
,
Shakked Z
. 1998.
On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules
.
Journal of Molecular Biology. 279(5):1123-1136.
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Avino, A
,
Morales JC
,
Frieden M
,
de la Torre BG
,
Garcia RG
,
Cubero E
,
Luque FJ
,
Orozco M
,
Azorin F
,
Eritja R
. 2001.
Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation
.
Bioorganic & medicinal chemistry letters. 11(13):1761-1763.
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Morreale, A
,
de la Cruz X
,
Meyer T
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2005.
Partition of protein solvation into group contributions from molecular dynamics simulations
.
Proteins. 58(1):101-109.
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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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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.
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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.
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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.
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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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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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