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Gelpi,J. L.
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2001
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.
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2002
Fradera, X
,
Cruz D LX
,
Silva CH
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2002.
Ligand-induced changes in the binding sites of proteins
.
Bioinformatics (Oxford, England). 18(7):939-948.
Abstract
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2003
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.
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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.
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2004
Morreale, A
,
de la Cruz X
,
Meyer T
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2004.
Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
Proteins. 57(3):458-467.
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2005
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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Crespo, A
,
Marti MA
,
Kalko SG
,
Morreale A
,
Orozco M
,
Gelpi JL
,
Luque FJ
,
Estrin DA
. 2005.
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism
.
Journal of the American Chemical Society. 127(12):4433-4444.
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Martinez, A
,
Alonso M
,
Castro A
,
Dorronsoro I
,
Gelpi JL
,
Luque FJ
,
Perez C
,
Moreno FJ
. 2005.
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors
.
Journal of medicinal chemistry. 48(23):7103-7112.
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2006
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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2009
Castano, T
,
Wang H
,
Campillo NE
,
Ballester S
,
Gonzalez-Garcia C
,
Hernandez J
,
Perez C
,
Cuenca J
,
Perez-Castillo A
,
Martinez A
et al.
. 2009.
Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors
.
ChemMedChem. 4(5):866-876.
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Lama, A
,
Pawaria S
,
Bidon-Chanal A
,
Anand A
,
Gelpi JL
,
Arya S
,
Marti M
,
Estrin DA
,
Luque FJ
,
Dikshit KL
. 2009.
Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis
.
The Journal of biological chemistry. 284(21):14457-14468.
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Perez, DI
,
Conde S
,
Perez C
,
Gil C
,
Simon D
,
Wandosell F
,
Moreno FJ
,
Gelpi JL
,
Luque FJ
,
Martinez A
. 2009.
Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools
.
Bioorganic & medicinal chemistry. 17(19):6914-6925.
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