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

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

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

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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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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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Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design von Ginex, Tiziana, Vázquez, Javier, Estarellas, Carolina, 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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Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets von Luque, F. Javier, Muñoz-Torrero, Diego

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Binding Site Detection and Druggability Index from First Principles von Seco, Jesus, Luque, F. Javier, Barril, Xavier

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

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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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Binding of Cholesterol to the N‑Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations von Valdivia, Aitor, Luque, F. Javier, Llabrés, Salomé

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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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Dynamic undocking and the quasi-bound state as tools for drug discovery von Ruiz-Carmona, Sergio, Schmidtke, Peter, Luque, F. Javier, Baker, Lisa, Matassova, Natalia, Davis, Ben, Roughley, Stephen, Murray, James, Hubbard, Rod, Barril, Xavier

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On the Binding of Congo Red to Amyloid Fibrils von Espargaró, Alba, Llabrés, Salomé, Saupe, Sven J., Curutchet, Carles, Luque, F. Javier, Sabaté, Raimon

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CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin von Gabba, Matteo, Abbruzzetti, Stefania, Spyrakis, Francesca, Forti, Flavio, Bruno, Stefano, Mozzarelli, Andrea, Luque, F Javier, Viappiani, Cristiano, Cozzini, Pietro, Nardini, Marco, Germani, Francesca, Bolognesi, Martino, Moens, Luc, Dewilde, Sylvia

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