Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant von Ilmjärv, Sten, Abdul, Fabien, Acosta-Gutiérrez, Silvia, Estarellas, Carolina, Galdadas, Ioannis, Casimir, Marina, Alessandrini, Marco, Gervasio, Francesco Luigi, Krause, Karl-Heinz

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Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography von Borsatto, Alberto, Akkad, Obaeda, Galdadas, Ioannis, Ma, Shumeng, Damfo, Shymaa, Haider, Shozeb, Kozielski, Frank, Estarellas, Carolina, Gervasio, Francesco Luigi

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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies von Evans, Rhys, Hovan, Ladislav, Tribello, Gareth A, Cossins, Benjamin P, Estarellas, Carolina, Gervasio, Francesco L

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Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK–eNOS–NO pathway von Sanz-Gómez, Marta, Aledavood, Elnaz, Beroiz-Salaverri, Marina, Lagartera, Laura, Vega-Martín, Elena, Gil-Ortega, Marta, Cumella, Jose, Pérez, Concepción, Luque, Francisco Javier, Estarellas, Carolina, Fernández-Alfonso, María S., Castro, Ana

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Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes von Aledavood, Elnaz, Forte, Alessia, Estarellas, Carolina, Javier Luque, F.

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From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus von Aledavood, Elnaz, Selmi, Beatrice, Estarellas, Carolina, Masetti, Matteo, Luque, F Javier

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Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739 von Aledavood, Elnaz, Gheeraert, Aria, Forte, Alessia, Vuillon, Laurent, Rivalta, Ivan, Luque, F. Javier, Estarellas, Carolina

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Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: Structural characterization and theoretical invest... von Biswas, Saptarshi, Naiya, Subrata, Drew, Michael G.B., Estarellas, Carolina, Frontera, Antonio, Ghosh, Ashutosh

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Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic ac... von Seth, Saikat Kumar, Saha, Indranil, Estarellas, Carolina, Frontera, Antonio, Kar, Tanusree, Mukhopadhyay, Subrata

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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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Drugs from drugs: New chemical insights into a mature concept von Baró, Eloy Lozano, Catti, Federica, Estarellas, Carolina, Ghashghaei, Ouldouz, Lavilla, Rodolfo

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A Highly Selective Fluorescence Turn-on Probe for Zn2+ Based on New Diaryloxadiazole Chelate von Mashraqui, Sabir H, Chandiramani, Mukesh A, Ghorpade, Sushil S, Estarellas, Carolina, Frontera, Antonio

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Quantification of Nitrate−π Interactions and Selective Transport of Nitrate Using Calix[4]pyrroles with Two Aromatic Walls von Adriaenssens, Louis, Estarellas, Carolina, Vargas Jentzsch, Andreas, Martinez Belmonte, Marta, Matile, Stefan, Ballester, Pablo

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Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase von Estarellas, Carolina, Frontera, Antonio, Quiñonero, David, Deyà, Pere M.

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Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima von Pesce, Alessandra, Barmpidi, Katerina, Dewilde, Sylvia, Estarellas, Carolina, Moens, Luc, Bolognesi, Martino, Luque, Francisco Javier, Nardini, Marco

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Cooperativity in multiple unusual weak bonds von Alkorta, Ibon, Blanco, Fernando, Deyà, Pere M., Elguero, José, Estarellas, Carolina, Frontera, Antonio, Quiñonero, David

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Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation von Noble Jesus, Carlos, Evans, Rhys, Forth, Joe, Estarellas, Carolina, Gervasio, Francesco Luigi, Battaglia, Giuseppe

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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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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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Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of b1- and b2-containing AMPK complexes von Aledavood, Elnaz, Forte, Alessia, Estarellas, Carolina, Luque Garriga, F. Xavier

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