Publications
Group Members
News
Contact us
Software
User login
Username:
*
Password:
*
Request new password
Recent blog posts
Group Seminar and Journal Club 2017 - NEW!
Group Seminar and Journal Club 2016 - NEW!
Group Seminars and Journal Clubs - 2016
Installing PyMol from MacPorts
How to calculate ROC curves
MIPGen
Small Molecule Dihedrals Parametrization
Gaussian 09 and Antechamber12
Organic solvent boxes
Parametrize new ligands for AMBER and CHARMM
more
Home
Publications
List
Filter
Export 95 results:
Tagged
XML
BibTex
Sort by:
Author
[
Title
]
Type
Year
Filters:
Author
is
M. Orozco
[Clear All Filters]
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
P
Q
R
S
T
U
V
W
X
Y
Z
3
Dvir, H
,
Wong DM
,
Harel M
,
Barril X
,
Orozco M
,
Luque FJ
,
Munoz-Torrero D
,
Camps P
,
Rosenberry TL
,
Silman I
et al.
. 2002.
3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates
.
Biochemistry. 41(9):2970-2981.
Abstract
Tagged
XML
BibTex
Google Scholar
A
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.
Abstract
Tagged
XML
BibTex
Google Scholar
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.
Abstract
Tagged
XML
BibTex
Google Scholar
Perez, A
,
Sponer J
,
Jurecka P
,
Hobza P
,
Luque FJ
,
Orozco M
. 2005.
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study
Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066.
Abstract
Tagged
XML
BibTex
Google Scholar
B
Huertas, O
,
Blas JR
,
Soteras I
,
Orozco M
,
Luque FJ
. 2006.
Benzoderivatives of nucleic acid bases as modified DNA building blocks
.
The journal of physical chemistry.A. 110(2):510-518.
Abstract
Tagged
XML
BibTex
Google Scholar
Gallego, J
,
Luque FJ
,
Orozco M
,
Gago F
. 1994.
Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs
.
Journal of Biomolecular Structure & Dynamics. 12(1):111-129.
Abstract
Tagged
XML
BibTex
Google Scholar
C
Soliva, R
,
Luque FJ
,
Orozco M
. 1999.
Can G-C Hoogsteen-wobble pairs contribute to the stability of d(G. C-C) triplexes?
Nucleic acids research. 27(11):2248-2255.
Abstract
Tagged
XML
BibTex
Google Scholar
Gelpi, JL
,
Kalko SG
,
Barril X
,
Cirera J
,
de Cruz LX
,
Luque FJ
,
Orozco M
. 2001.
Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins
.
Proteins. 45(4):428-437.
Abstract
Tagged
XML
BibTex
Google Scholar
Orozco, M
,
Luque FJ
. 1997.
Computer-assisted drug design: current status and future trends
.
Methods and findings in experimental and clinical pharmacology. 19 Suppl A:33-35.
Tagged
XML
BibTex
Google Scholar
Morreale, A
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2003.
Continuum and discrete calculation of fractional contributions to solvation free energy
.
Journal of computational chemistry. 24(13):1610-1623.
Abstract
Tagged
XML
BibTex
Google Scholar
Luque, FJ
,
Curutchet C
,
Munoz-Muriedas J
,
Bidon-Chanal A
,
Soteras I
,
Morreale A
,
Gelpi JL
,
Orozco M
. 2003.
Continuum solvation models: Dissecting the free energy of solvation
.
Physical Chemistry Chemical Physics. 5(18):3827-3836.
Abstract
Tagged
XML
BibTex
Google Scholar
D
Noy, A
,
Meyer T
,
Rueda M
,
Ferrer C
,
Valencia A
,
Perez A
,
de la Cruz X
,
Lopez-Bes JM
,
Pouplana R
,
Fernandez-Recio J
et al.
. 2006.
Data mining of molecular dynamics trajectories of nucleic acids
.
Journal of Biomolecular Structure & Dynamics. 23(4):447-456.
Abstract
Tagged
XML
BibTex
Google Scholar
Munoz-Ruiz, P
,
Rubio L
,
Garcia-Palomero E
,
Dorronsoro I
,
del Monte-Millan M
,
Valenzuela R
,
Usan P
,
de Austria C
,
Bartolini M
,
Andrisano V
et al.
. 2005.
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease
.
Journal of medicinal chemistry. 48(23):7223-7233.
Abstract
Tagged
XML
BibTex
Google Scholar
Gallego, J
,
Luque FJ
,
Orozco M
,
Burgos C
,
Alvarez-Builla J
,
Rodrigo MM
,
Gago F
. 1994.
DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions
.
Journal of medicinal chemistry. 37(11):1602-1609.
Abstract
Tagged
XML
BibTex
Google Scholar
Soliva, R
,
Garcia GR
,
Blas JR
,
Eritja R
,
Asensio JL
,
Gonzalez C
,
Luque FJ
,
Orozco M
. 2000.
DNA-triplex stabilizing properties of 8-aminoguanine
.
Nucleic acids research. 28(22):4531-4539.
Abstract
Tagged
XML
BibTex
Google Scholar
Alonso, D
,
Dorronsoro I
,
Rubio L
,
Munoz P
,
Garcia-Palomero E
,
Monte DM
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
,
Castro A
et al.
. 2005.
Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE
.
Bioorganic & medicinal chemistry. 13(24):6588-6597.
Abstract
Tagged
XML
BibTex
Google Scholar
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
Tagged
XML
BibTex
Google Scholar
E
Cubero, E
,
Guimil-Garcia R
,
Luque FJ
,
Eritja R
,
Orozco M
. 2001.
The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine
.
Nucleic acids research. 29(12):2522-2534.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Cramer CJ
,
Truhlar DG
,
Ruiz-Lopez MF
,
Rinaldi D
,
Orozco M
,
Luque FJ
. 2003.
Electrostatic component of solvation: Comparison of SCRF continuum models
.
Journal of Computational Chemistry. 24(3):284-297.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Bofill JM
,
Hernandez B
,
Orozco M
,
Luque FJ
. 2003.
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations
.
Journal of Computational Chemistry. 24(10):1263-1275.
Abstract
Tagged
XML
BibTex
Google Scholar
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.
Abstract
Tagged
XML
BibTex
Google Scholar
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
Tagged
XML
BibTex
Google Scholar
Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2005.
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
.
Journal of Molecular Structure-Theochem. 727(1-3):29-40.
Abstract
Tagged
XML
BibTex
Google Scholar
F
Salichs, A
,
Lopez M
,
Segarra V
,
Orozco M
,
Luque FJ
. 2002.
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study
.
Journal of computer-aided molecular design. 16(8-9):569-583.
Abstract
Tagged
XML
BibTex
Google Scholar
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.
Abstract
Tagged
XML
BibTex
Google Scholar
1
2
3
4
next ›
last »