Reaction Space Charting as a Tool in Organic Chemistry Research and Development von Baró, Eloy Lozano, Nadal Rodríguez, Pau, Juárez‐Jiménez, Jordi, Ghashghaei, Ouldouz, Lavilla, Rodolfo

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Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H‑Bonds into Robust Interactions von Miñarro-Lleonar, Marina, Bertran-Mostazo, Andrea, Duro, Jorge, Barril, Xavier, Juárez-Jiménez, Jordi

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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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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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Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes von Juárez-Jiménez, Jordi, Tew, Philip, O′Connor, Michael, Llabrés, Salomé, Sage, Rebecca, Glowacki, David, Michel, Julien

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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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Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel von Llabrés, Salomé, Juárez-Jiménez, Jordi, Masetti, Matteo, Leiva, Rosana, Vázquez, Santiago, Gazzarrini, Sabrina, Moroni, Anna, Cavalli, Andrea, Luque, F. Javier

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Easily Accessible Polycyclic Amines that Inhibit the Wild-Type and Amantadine-Resistant Mutants of the M2 Channel of Influenza A Virus von Rey-Carrizo, Matias, Barniol-Xicota, Marta, Ma, Chunlong, Frigolé-Vivas, Marta, Torres, Eva, Naesens, Lieve, Llabrés, Salomé, Juárez-Jiménez, Jordi, Luque, Francisco J, DeGrado, William F, Lamb, Robert A, Pinto, Lawrence H, Vázquez, Santiago

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Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations von Mey, Antonia S. J. S., Jiménez, Jordi Juárez, Michel, Julien

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Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A von Juárez-Jiménez, Jordi, Gupta, Arun A, Karunanithy, Gogulan, Mey, Antonia S. J. S, Georgiou, Charis, Ioannidis, Harris, De Simone, Alessio, Barlow, Paul N, Hulme, Alison N, Walkinshaw, Malcolm D, Baldwin, Andrew J, Michel, Julien

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Exploring the Size Limit of Templates for Inhibitors of the M2 Ion Channel of Influenza A Virus von Duque, María D, Ma, Chunlong, Torres, Eva, Wang, Jun, Naesens, Lieve, Juárez-Jiménez, Jordi, Camps, Pelayo, Luque, F. Javier, DeGrado, William F, Lamb, Robert A, Pinto, Lawrence H, Vázquez, Santiago

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Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands von Juárez-Jiménez, Jordi, Barril, Xavier, Orozco, Modesto, Pouplana, Ramon, Luque, F. Javier

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New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode von Rey-Carrizo, Matias, Gazzarrini, Sabrina, Llabrés, Salomé, Frigolé-Vivas, Marta, Juárez-Jiménez, Jordi, Font-Bardia, Mercè, Naesens, Lieve, Moroni, Anna, Luque, F. Javier, Vázquez, Santiago

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Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease von Codony, Sandra, Pont, Caterina, Griñán-Ferré, Christian, Di Pede-Mattatelli, Ania, Calvó-Tusell, Carla, Feixas, Ferran, Osuna, Sílvia, Jarné-Ferrer, Júlia, Naldi, Marina, Bartolini, Manuela, Loza, María Isabel, Brea, José, Pérez, Belén, Bartra, Clara, Sanfeliu, Coral, Juárez-Jiménez, Jordi, Morisseau, Christophe, Hammock, Bruce D, Pallàs, Mercè, Vázquez, Santiago, Muñoz-Torrero, Diego

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A versatile luminescent probe for sensing and monitoring amyloid proteins von Vázquez, Guillem, Espargaró, Alba, Caballero, Ana B., Di Pede-Mattatelli, Ania, Busquets, M. Antònia, Nawrot, Daria, Sabaté, Raimon, Nicolás, Ernesto, Juárez-Jiménez, Jordi, Gamez, Patrick

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Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge von Mey, Antonia S J S, Juárez-Jiménez, Jordi, Hennessy, Alexis, Michel, Julien

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Dual Effect of Prussian Blue Nanoparticles on Aβ40 Aggregation: β‑Sheet Fibril Reduction and Copper Dyshomeostasis Regulation von Kowalczyk, Joanna, Grapsi, Ettore, Espargaró, Alba, Caballero, Ana B, Juárez-Jiménez, Jordi, Busquets, Maria A, Gamez, Patrick, Sabate, Raimon, Estelrich, Joan

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The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry von Rodríguez-Amigo, Beatriz, Delcanale, Pietro, Rotger, Gabriel, Juárez-Jiménez, Jordi, Abbruzzetti, Stefania, Summer, Andrea, Agut, Montserrat, Luque, F.Javier, Nonell, Santi, Viappiani, Cristiano

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Tetrahydrobenzo[h][1,6]naphthyridine-6-chlorotacrine hybrids as a new family of anti-Alzheimer agents targeting β-amyloid, tau, and cholinesterase pathologies von Di Pietro, Ornella, Pérez-Areales, F. Javier, Juárez-Jiménez, Jordi, Espargaró, Alba, Clos, M. Victòria, Pérez, Belén, Lavilla, Rodolfo, Sabaté, Raimon, Luque, F. Javier, Muñoz-Torrero, Diego

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A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors von De Simone, Alessio, Georgiou, Charis, Ioannidis, Harris, Gupta, Arun A, Juárez-Jiménez, Jordi, Doughty-Shenton, Dahlia, Blackburn, Elizabeth A, Wear, Martin A, Richards, Jonathan P, Barlow, Paul N, Carragher, Neil, Walkinshaw, Malcolm D, Hulme, Alison N, Michel, Julien

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