aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins von Municoy, Martí, Roda, Sergi, Soler, Daniel, Soutullo, Alberto, Guallar, Victor

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Recent PELE Developments and Applications in Drug Discovery Campaigns von Puch-Giner, Ignasi, Molina, Alexis, Municoy, Martí, Pérez, Carles, Guallar, Victor

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Fatty-Acid Oxygenation by Fungal Peroxygenases: From Computational Simulations to Preparative Regio- and Stereoselective Epoxidation von Municoy, Martí, González-Benjumea, Alejandro, Carro, Juan, Aranda, Carmen, Linde, Dolores, Renau-Mínguez, Chantal, Ullrich, René, Hofrichter, Martin, Guallar, Victor, Gutiérrez, Ana, Martínez, Angel T

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High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from... von Suriñach, Aristarc, Hospital, Adam, Westermaier, Yvonne, Jordà, Luis, Orozco-Ruiz, Sergi, Beltrán, Daniel, Colizzi, Francesco, Andrio, Pau, Soliva, Robert, Municoy, Martí, Gelpí, Josep Lluís, Orozco, Modesto

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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies von Gilabert, Joan F, Grebner, Christoph, Soler, Daniel, Lecina, Daniel, Municoy, Martí, Gracia Carmona, Oriol, Soliva, Robert, Packer, Martin J, Hughes, Samantha J, Tyrchan, Christian, Hogner, Anders, Guallar, Victor

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GaudiMM: A modular multi‐objective platform for molecular modeling von Rodríguez‐Guerra Pedregal, Jaime, Sciortino, Giuseppe, Guasp, Jordi, Municoy, Martí, Maréchal, Jean‐Didier

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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case von Wieczór, Miłosz, Genna, Vito, Aranda, Juan, Badia, Rosa M., Gelpí, Josep Lluís, Gapsys, Vytautas, Groot, Bert L., Lindahl, Erik, Municoy, Martí, Hospital, Adam, Orozco, Modesto

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Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenases von Aranda, Carmen, Municoy, Martí, Guallar, Víctor, Kiebist, Jan, Scheibner, Katrin, Ullrich, René, del Río, José C., Hofrichter, Martin, Martínez, Angel T., Gutiérrez, Ana

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Selective inhibitors of the PSEN1–gamma-secretase complex von Serneels, Lutgarde, Narlawar, Rajeshwar, Perez-Benito, Laura, Municoy, Marti, Guallar, Victor, T’Syen, Dries, Dewilde, Maarten, Bischoff, François, Fraiponts, Erwin, Tresadern, Gary, Roevens, Peter W.M., Gijsen, Harrie J.M., De Strooper, Bart

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Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions von Perez‐Lopez, Carles, Molina, Alexis, Lozoya, Estrella, Segarra, Victor, Municoy, Marti, Guallar, Victor

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Selective inhibitors of the PSEN1-gamma-secretase complex von Serneels, Lutgarde, Narlawar, Rajeshwar, Perez-Benito, Laura, Municoy, Marti, Guallar, Victor, T'Syen, Dries, Dewilde, Maarten, Bischoff, François, Fraiponts, Erwin, Tresadern, Gary, Roevens, Peter W.M, Gijsen, Harrie J.M, De Strooper, Bart

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High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from... von Suriñach, Aristarc, Hospital Gasch, Adam, Westermaier, Yvonne, Jordà Bordoy, Luis, Orozco Ruiz, Sergi, Beltrán, Daniel, Colizzi, Francesco, Andrio, Pau, Soliva, Robert, Municoy, Martí, Gelpi Buchaca, Josep Lluís, Orozco López, Modesto

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Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case von Wieczór, Miłosz, Hospital, Adam, Orozco, Modesto, Genna, Vito, Aranda, Juan, Badia, Rosa M, Gelpí Buchaca, Josep Lluís, Gapsys, Vytautas, Groot, Bert L. de, Lindahl, Erik, Municoy, Martí

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Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenasesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cy02114g von Aranda, Carmen, Municoy, Martí, Guallar, Víctor, Kiebist, Jan, Scheibner, Katrin, Ullrich, René, del Río, José C, Hofrichter, Martin, Martínez, Angel T, Gutiérrez, Ana

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Selective inhibitors of the PSEN1–gamma-secretase complex von Serneels, Lutgarde, Narlawar, Rajeshwar, Perez-Benito, Laura, Municoy, Marti, Guallar, Victor, T'Syen, Dries, Dewilde, Maarten, Bischoff, François, Fraiponts, Erwin, Tresadern, Gary, Roevens, Peter WM, Gijsen, Harrie JM, De Strooper, Bart

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Safety and tolerability of bilastine 10 mg administered for 12 weeks in children with allergic diseases von Novák, Zoltán, Yáñez, Anahí, Kiss, Ildikó, Kuna, Piotr, Tortajada-Girbés, Miguel, Valiente, Román

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