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
Publications
List
Filter
Export 256 results:
Tagged
XML
BibTex
Sort by:
Author
Title
Type
[
Year
]
2012
Barril, X
,
Luque FJ
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook
.
J. Comput.-Aided Mol. Des.. 26(1)
Tagged
XML
BibTex
Google Scholar
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.
Tagged
XML
BibTex
Google Scholar
Perez, A
,
Luque FJ
,
Orozco M
. 2012.
Frontiers in Molecular Dynamics Simulations of DNA
.
Acc. Chem. Res.. 45
Tagged
XML
BibTex
Google Scholar
Preciado, S
,
Vicente-Garcia E
,
Llabres S
,
Luque FJ
,
Rodolfo L
. 2012.
Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation
.
Angew. Chem. Int. Ed.. 51
Tagged
XML
BibTex
Google Scholar
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
Tagged
XML
BibTex
Google Scholar
2011
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.
Abstract
Tagged
XML
BibTex
Google Scholar
Schmidtke, P
,
Luque FJ
,
Murray JB
,
Barril X
. 2011.
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
.
Journal of the American Chemical Society.
Abstract
Tagged
XML
BibTex
Google Scholar
Bolea, I
,
Juarez-Jimenez J
,
de los Rios C
,
Chioua M
,
Pouplana R
,
Luque FJ
,
Unzeta M
,
Marco-Contelles J
,
Samadi A
. 2011.
Synthesis, Biological Evaluation and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids, as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer's Di
.
Journal of medicinal chemistry.
Abstract
Tagged
XML
BibTex
Google Scholar
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.
Abstract
Tagged
XML
BibTex
Google Scholar
Schmidtke, P
,
Bidon-Chanal A
,
Luque FJ
,
Barril X
. 2011.
MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories
.
Bioinformatics (Oxford, England).
Abstract
Tagged
XML
BibTex
Google Scholar
Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2011.
Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases
.
Proteins.
Abstract
Tagged
XML
BibTex
Google Scholar
Bettati, S
,
Luque FJ
,
Viappiani C
. 2011.
Protein dynamics: experimental and computational approaches
.
Biochimica et biophysica acta. 1814(8):913-915.
Tagged
XML
BibTex
Google Scholar
Arroniz, C
,
Escolano C
,
Luque FJ
,
Bosch J
,
Amat M
. 2011.
First asymmetric cascade reaction catalysed by chiral primary aminoalcohols
.
Organic & biomolecular chemistry. 9(14):5079-5085.
Abstract
Tagged
XML
BibTex
Google Scholar
Spyrakis, F
,
Luque FJ
,
Viappiani C
. 2011.
Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities?
Plant science : an international journal of experimental plant biology. 181(1):8-13.
Abstract
Tagged
XML
BibTex
Google Scholar
Perez, DI
,
Palomo V
,
Perez C
,
Gil C
,
Dans PD
,
Luque FJ
,
Conde S
,
Martinez A
. 2011.
Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds
.
Journal of medicinal chemistry. 54(12):4042-4056.
Abstract
Tagged
XML
BibTex
Google Scholar
Manez, AP
,
Lu C
,
Boechi L
,
Marti MA
,
Shepherd M
,
Wilson JL
,
Poole RK
,
Luque FJ
,
Yeh SR
,
Estrin DA
. 2011.
Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni
.
Biochemistry. 50(19):3946-3956.
Abstract
Tagged
XML
BibTex
Google Scholar
Spyrakis, F
,
Bruno S
,
Bidon-Chanal A
,
Luque FJ
,
Abbruzzetti S
,
Viappiani C
,
Dominici P
,
Mozzarelli A
. 2011.
Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport
.
IUBMB life. 63(5):355-362.
Abstract
Tagged
XML
BibTex
Google Scholar
Duque, MD
,
Ma C
,
Torres E
,
Wang J
,
Naesens L
,
Juarez-Jimenez J
,
Camps P
,
Luque FJ
,
DeGrado WF
,
Lamb RA
et al.
. 2011.
Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus
.
Journal of medicinal chemistry. 54(8):2646-2657.
Abstract
Tagged
XML
BibTex
Google Scholar
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
Tagged
XML
BibTex
Google Scholar
Flores-Morales, P
,
Diema C
,
Vilaseca M
,
Estelrich J
,
Luque FJ
,
Gutierrez-Oliva S
,
Toro-Labbe A
,
Silva E
. 2011.
Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal
.
Bioorganic & medicinal chemistry. 19(5):1613-1622.
Abstract
Tagged
XML
BibTex
Google Scholar
Spyrakis, F
,
BidonChanal A
,
Barril X
,
Luque FJ
. 2011.
Protein flexibility and ligand recognition: challenges for molecular modeling
.
Current topics in medicinal chemistry. 11(2):192-210.
Abstract
Tagged
XML
BibTex
Google Scholar
Hossein-Nejad, H
,
Curutchet C
,
Kubica A
,
Scholes GD
. 2011.
Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins
.
Journal of Physical Chemistry B. 115(18):5243-5253.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Poater J
,
Sola M
,
Elguero J
. 2011.
Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles
.
Journal of Physical Chemistry A. 115(30):8571-8577.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Voityuk AA
. 2011.
Triplet-Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale
.
Angewandte Chemie-International Edition. 50(8):1820-1822.
Tagged
XML
BibTex
Google Scholar
Mennucci, B
,
Curutchet C
. 2011.
The role of the environment in electronic energy transfer: a molecular modeling perspective
.
Physical Chemistry Chemical Physics. 13(24):11538-11550.
Abstract
Tagged
XML
BibTex
Google Scholar
« first
‹ previous
1
2
3
4
5
6
7
8
9
…
next ›
last »