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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
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
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
F
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
L
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
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. Abstract
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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. Abstract
R
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. Abstract
S
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. Abstract
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. Abstract
T
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. Abstract
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. Abstract