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 59 results:
Tagged
XML
BibTex
Sort by:
Author
[
Title
]
Type
Year
Filters:
First Letter Of Last Name
is
P
[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
[
Show ALL
]
P
Ruiz-Rodriguez, J
,
Miguel M
,
Preciado S
,
Acosta GA
,
Adan J
,
Bidon-Chanal A
,
Luque FJ
,
Mitjans F
,
Lavilla R
,
Albericio F
. 2014.
Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity
.
Chemical Science. 5
Tagged
XML
BibTex
Google Scholar
O
Luque, FJ
,
Illas F
,
Pouplana R
. 1987.
On the mechanism of histamine H2 receptor activation
.
Molecular pharmacology. 32(4):557-563.
Abstract
Tagged
XML
BibTex
Google Scholar
Montero, MT
,
Pouplana R
,
Valls O
,
Garcia S
. 1986.
On the binding of cinmetacin and indomethacin to human serum albumin
.
The Journal of pharmacy and pharmacology. 38(12):925-927.
Abstract
Tagged
XML
BibTex
Google Scholar
N
Eccles, SA
,
Massey A
,
Raynaud FI
,
Sharp SY
,
Box G
,
Valenti M
,
Patterson L
,
de Brandon HA
,
Gowan S
,
Boxall F
et al.
. 2008.
NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis
.
Cancer research. 68(8):2850-2860.
Abstract
Tagged
XML
BibTex
Google Scholar
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.
Abstract
Tagged
XML
BibTex
Google Scholar
Camps, P
,
Formosa X
,
Galdeano C
,
Gomez T
,
Munoz-Torrero D
,
Scarpellini M
,
Viayna E
,
Badia A
,
Clos MV
,
Camins A
et al.
. 2008.
Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation
.
Journal of medicinal chemistry. 51(12):3588-3598.
Abstract
Tagged
XML
BibTex
Google Scholar
M
Pouplana, R
,
Lozano JJ
,
Ruiz J
. 2002.
Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2)
.
Journal of molecular graphics & modelling. 20(4):329-343.
Abstract
Tagged
XML
BibTex
Google Scholar
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
Tagged
XML
BibTex
Google Scholar
Llabres, S
,
Garcia-Rafes S
,
Cristobal-Lecina E
,
Riera A
,
Borrell JI
,
Camarasa J
,
Pubill D
,
Luque FJ
,
Escubedo E
. 2014.
Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 81
Tagged
XML
BibTex
Google Scholar
Campanera, JM
,
Pouplana R
. 2010.
MMPBSA decomposition of the binding energy throughout a molecular dynamics simulation of amyloid-beta (Abeta(10-35)) aggregation
.
Molecules (Basel, Switzerland). 15(4):2730-2748.
Abstract
Tagged
XML
BibTex
Google Scholar
Perissinotti, LL
,
Marti MA
,
Doctorovich F
,
Luque FJ
,
Estrin DA
. 2008.
A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion
.
Biochemistry. 47(37):9793-9802.
Abstract
Tagged
XML
BibTex
Google Scholar
Singh, S
,
Thakur N
,
Oliveira A
,
Petruk AA
,
Hade MD
,
Sethi D
,
Bidon-Chanal A
,
Marti MA
,
Datta H
,
Parkesh R
et al.
. 2014.
Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling
.
Journal of Biological Chemistry. 289
Tagged
XML
BibTex
Google Scholar
Estelrich, J
,
Pouplana R
. 1987.
Measurement of a glycoprotein with blood group A activity by light scattering
.
Journal of Biochemical and Biophysical Methods. 14(3):119-126.
Abstract
Tagged
XML
BibTex
Google Scholar
L
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.
Abstract
Tagged
XML
BibTex
Google Scholar
I
Sharp, SY
,
Prodromou C
,
Boxall K
,
Powers MV
,
Holmes JL
,
Box G
,
Matthews TP
,
Cheung KM
,
Kalusa A
,
James K
et al.
. 2007.
Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
.
Molecular cancer therapeutics. 6(4):1198-1211.
Abstract
Tagged
XML
BibTex
Google Scholar
H
Munoz-Muriedas, J
,
Perspicace S
,
Bech N
,
Guccione S
,
Orozco M
,
Luque FJ
. 2005.
Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient
.
Journal of computer-aided molecular design. 19(6):401-419.
Abstract
Tagged
XML
BibTex
Google Scholar
G
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.
Abstract
Tagged
XML
BibTex
Google Scholar
F
Perez, A
,
Luque FJ
,
Orozco M
. 2012.
Frontiers in Molecular Dynamics Simulations of DNA
.
Acc. Chem. Res.. 45
Tagged
XML
BibTex
Google Scholar
E
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
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
Llabres, S
,
Vicente-Garcia E
,
Preciado S
,
Guiu C
,
Pouplana R
,
Lavilla R
,
Luque FJ
. 2013.
Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process
.
Chemistry - A European Journal. 19:13355-13361.
Tagged
XML
BibTex
Google Scholar
Bidon-Chanal, A
,
Fuertes A
,
Alonso D
,
Perez DI
,
Martinez A
,
Luque FJ
,
Medina M
. 2013.
Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound pallinurin
.
European Journal of Medicinal Chemistry. 60:479-489.
Tagged
XML
BibTex
Google Scholar
Novoa, E M
,
de Pouplana L R
,
Barril X
,
Orozco M
. 2010.
Ensemble Docking from Homology Models
.
Journal of Chemical Theory and Computation. 6(8):2547-2557.
Abstract
Tagged
XML
BibTex
Google Scholar
Rey-Carrizo, M
,
Barniol-Xicota M
,
Ma C
,
Frigole-Vivas M
,
Torres E
,
Naesens L
,
Llabres S
,
Juarez-Jimenez J
,
Luque FJ
,
DeGrado WF
et al.
. 2014.
Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus
.
Journal of Medicinal Chemistry. 57
Tagged
XML
BibTex
Google Scholar
D
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
« first
‹ previous
1
2
3
next ›
last »