Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches von Vázquez, Javier, López, Manel, Gibert, Enric, Herrero, Enric, Luque, F Javier

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MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories von Schmidtke, Peter, Bidon-Chanal, Axel, Luque, F. Javier, Barril, Xavier

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Frontiers in Molecular Dynamics Simulations of DNA von Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

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Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters von Zgarbová, Marie, Luque, F. Javier, Šponer, Jiří, Cheatham, Thomas E, Otyepka, Michal, Jurečka, Petr

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Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design von Schmidtke, Peter, Luque, F. Javier, Murray, James B, Barril, Xavier

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Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids von Svozil, Daniel, Šponer, Judit E, Marchan, Ivan, Pérez, Alberto, Cheatham, Thomas E, Forti, F, Luque, F. Javier, Orozco, Modesto, Šponer, Jiří

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Frontiers in Computational Chemistry for Drug Discovery von Luque, F Javier

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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 Chol... von Bolea, Irene, Juárez-Jiménez, Jordi, de los Rı́os, Cristóbal, Chioua, Mourad, Pouplana, Ramón, Luque, F. Javier, Unzeta, Mercedes, Marco-Contelles, José, Samadi, Abdelouahid

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Dynamics of B-DNA on the Microsecond Time Scale von Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model von Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.

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Computational Study of the Aza‐Michael Addition of the Flavonoid (+)‐Taxifolin in the Inhibition of β‐Amyloid Fibril Aggregation von Ginex, Tiziana, Trius, Marta, Luque, F. Javier

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Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies von 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

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Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity von Aledavood, Elnaz, Moraes, Gleiciane, Lameira, Jeronimo, Castro, Ana, Luque, F. Javier, Estarellas, Carolina

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Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents von 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

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Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR‑6 von Pérez-Areales, F. Javier, Garrido, María, Aso, Ester, Bartolini, Manuela, De Simone, Angela, Espargaró, Alba, Ginex, Tiziana, Sabate, Raimon, Pérez, Belén, Andrisano, Vincenza, Puigoriol-Illamola, Dolors, Pallàs, Mercè, Luque, F. Javier, Loza, María Isabel, Brea, José, Ferrer, Isidro, Ciruela, Francisco, Messeguer, Angel, Muñoz-Torrero, Diego

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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations von Zamora, William J., Pinheiro, Silvana, German, Kilian, Ràfols, Clara, Curutchet, Carles, Luque, F. Javier

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Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors von Di Pietro, Ornella, Juárez-Jiménez, Jordi, Muñoz-Torrero, Diego, Laughton, Charles A, Luque, F Javier

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Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds von Viayna, Antonio, Ghashghaei, Ouldouz, Vílchez, David, Estarellas, Carolina, López, Manuel, Gómez-Catalán, Jesús, Lavilla, Rodolfo, Delgado, Jesús, Luque, F. Javier

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Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion von Leiva, Rosana, Barniol-Xicota, Marta, Codony, Sandra, Ginex, Tiziana, Vanderlinden, Evelien, Montes, Marta, Caffrey, Michael, Luque, F. Javier, Naesens, Lieve, Vázquez, Santiago

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Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations von Zamora, William J, Curutchet, Carles, Campanera, Josep M, Luque, F. Javier

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