MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories
Schmidtke, Peter, Bidon-Chanal, Axel, Luque, F. Javier, Barril, Xavier
Published in Bioinformatics (01.12.2011)
Published in Bioinformatics (01.12.2011)
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Journal Article
Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters
Zgarbová, Marie, Luque, F. Javier, Šponer, Jiří, Cheatham, Thomas E, Otyepka, Michal, Jurečka, Petr
Published in Journal of chemical theory and computation (14.05.2013)
Published in Journal of chemical theory and computation (14.05.2013)
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Journal Article
Binding Site Detection and Druggability Index from First Principles
Seco, Jesus, Luque, F. Javier, Barril, Xavier
Published in Journal of medicinal chemistry (23.04.2009)
Published in Journal of medicinal chemistry (23.04.2009)
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Journal Article
Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids
Svozil, Daniel, Šponer, Judit E, Marchan, Ivan, Pérez, Alberto, Cheatham, Thomas E, Forti, F, Luque, F. Javier, Orozco, Modesto, Šponer, Jiří
Published in The journal of physical chemistry. B (10.07.2008)
Published in The journal of physical chemistry. B (10.07.2008)
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Journal Article
Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors
Di Pietro, Ornella, Juárez-Jiménez, Jordi, Muñoz-Torrero, Diego, Laughton, Charles A, Luque, F Javier
Published in PloS one (15.05.2017)
Published in PloS one (15.05.2017)
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Journal Article
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model
Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.
Published in Journal of computer-aided molecular design (01.07.2021)
Published in Journal of computer-aided molecular design (01.07.2021)
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Journal Article
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 Disease
Bolea, Irene, Juárez-Jiménez, Jordi, de los Rı́os, Cristóbal, Chioua, Mourad, Pouplana, Ramón, Luque, F. Javier, Unzeta, Mercedes, Marco-Contelles, José, Samadi, Abdelouahid
Published in Journal of medicinal chemistry (22.12.2011)
Published in Journal of medicinal chemistry (22.12.2011)
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Journal Article
Binding of Cholesterol to the N‑Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations
Valdivia, Aitor, Luque, F. Javier, Llabrés, Salomé
Published in Journal of chemical information and modeling (08.01.2024)
Published in Journal of chemical information and modeling (08.01.2024)
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Journal Article
On the Binding of Congo Red to Amyloid Fibrils
Espargaró, Alba, Llabrés, Salomé, Saupe, Sven J., Curutchet, Carles, Luque, F. Javier, Sabaté, Raimon
Published in Angewandte Chemie International Edition (18.05.2020)
Published in Angewandte Chemie International Edition (18.05.2020)
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Journal Article
Dynamics of B-DNA on the Microsecond Time Scale
Pérez, Alberto, Luque, F. Javier, Orozco, Modesto
Published in Journal of the American Chemical Society (28.11.2007)
Published in Journal of the American Chemical Society (28.11.2007)
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Journal Article
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations
Zamora, William J., Pinheiro, Silvana, German, Kilian, Ràfols, Clara, Curutchet, Carles, Luque, F. Javier
Published in Journal of computer-aided molecular design (01.04.2020)
Published in Journal of computer-aided molecular design (01.04.2020)
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Journal Article
Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies
Huang, Boshi, Ginex, Tiziana, Luque, F. Javier, Jiang, Xiangyi, Gao, Ping, Zhang, Jian, Kang, Dongwei, Daelemans, Dirk, De Clercq, Erik, Pannecouque, Christophe, Zhan, Peng, Liu, Xinyong
Published in Journal of medicinal chemistry (23.09.2021)
Published in Journal of medicinal chemistry (23.09.2021)
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Journal Article
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity
Aledavood, Elnaz, Moraes, Gleiciane, Lameira, Jeronimo, Castro, Ana, Luque, F. Javier, Estarellas, Carolina
Published in Journal of chemical information and modeling (24.06.2019)
Published in Journal of chemical information and modeling (24.06.2019)
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Journal Article
Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents
Viayna, Elisabet, Sola, Irene, Bartolini, Manuela, De Simone, Angela, Tapia-Rojas, Cheril, Serrano, Felipe G, Sabaté, Raimon, Juárez-Jiménez, Jordi, Pérez, Belén, Luque, F. Javier, Andrisano, Vincenza, Clos, M. Victòria, Inestrosa, Nibaldo C, Muñoz-Torrero, Diego
Published in Journal of medicinal chemistry (27.03.2014)
Published in Journal of medicinal chemistry (27.03.2014)
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