Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery von Zivanovic, Sanja, Bayarri, Genís, Colizzi, Francesco, Moreno, David, Gelpí, Josep Lluís, Soliva, Robert, Hospital, Adam, Orozco, Modesto

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How B-DNA Dynamics Decipher Sequence-Selective Protein Recognition von Battistini, Federica, Hospital, Adam, Buitrago, Diana, Gallego, Diego, Dans, Pablo D., Gelpí, Josep Lluis, Orozco, Modesto

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Parmbsc1: a refined force field for DNA simulations von Ivani, Ivan, Dans, Pablo D, Noy, Agnes, Pérez, Alberto, Faustino, Ignacio, Hospital, Adam, Walther, Jürgen, Andrio, Pau, Goñi, Ramon, Balaceanu, Alexandra, Portella, Guillem, Battistini, Federica, Gelpí, Josep Lluis, González, Carlos, Vendruscolo, Michele, Laughton, Charles A, Harris, Sarah A, Case, David A, Orozco, Modesto

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Long-timescale dynamics of the Drew-Dickerson dodecamer von Dans, Pablo D, Danilāne, Linda, Ivani, Ivan, Dršata, Tomáš, Lankaš, Filip, Hospital, Adam, Walther, Jürgen, Pujagut, Ricard Illa, Battistini, Federica, Gelpí, Josep Lluis, Lavery, Richard, Orozco, Modesto

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MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations von HOSPITAL, Adam, ANDRIO, Pau, FENOLLOSA, Carles, CICIN-SAIN, Damjan, OROZCO, Modesto, LLUIS GELPI, Josep

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Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows von Bayarri, Genís, Andrio, Pau, Gelpí, Josep Lluís, Hospital, Adam, Orozco, Modesto

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MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories von Meyer, Tim, D'Abramo, Marco, Hospital, Adam, Rueda, Manuel, Ferrer-Costa, Carles, Pérez, Alberto, Carrillo, Oliver, Camps, Jordi, Fenollosa, Carles, Repchevsky, Dmitry, Gelpí, Josep Lluis, Orozco, Modesto

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Dissection of the Recognition Properties of p38 MAP Kinase. Determination of the Binding Mode of a New Pyridinyl−Heterocycle Inhibitor Family von Soliva, Robert, Gelpí, Josep Lluis, Almansa, Carmen, Virgili, Marina, Orozco, Modesto

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Surviving the deluge of biosimulation data von Hospital, Adam, Battistini, Federica, Soliva, Robert, Gelpí, Josep Lluis, Orozco, Modesto

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FlexServ: an integrated tool for the analysis of protein flexibility von Camps, Jordi, Carrillo, Oliver, Emperador, Agustí, Orellana, Laura, Hospital, Adam, Rueda, Manuel, Cicin-Sain, Damjan, D'Abramo, Marco, Gelpí, Josep Lluís, Orozco, Modesto

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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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consensus view of protein dynamics von Rueda, Manuel, Ferrer-Costa, Carles, Meyer, Tim, Pérez, Alberto, Camps, Jordi, Hospital, Adam, Gelpí, Josep Lluis, Orozco, Modesto

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Effects of cadmium and mercury on the upper part of skeletal muscle glycolysis in mice von Ramírez-Bajo, Maria José, de Atauri, Pedro, Ortega, Fernando, Westerhoff, Hans V, Gelpí, Josep Lluis, Centelles, Josep J, Cascante, Marta

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Finding Conformational Transition Pathways from Discrete Molecular Dynamics Simulations von Sfriso, Pedro, Emperador, Agusti, Orellana, Laura, Hospital, Adam, Gelpí, Josep Lluis, Orozco, Modesto

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Exploring early stages of the chemical unfolding of proteins at the proteome scale von Candotti, Michela, Pérez, Alberto, Ferrer-Costa, Carles, Rueda, Manuel, Meyer, Tim, Gelpí, Josep Lluís, Orozco, Modesto

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Risk variants for psoriasis vulgaris in a large case-control collection and association with clinical subphenotypes von JULIA, Antonio, TORTOSA, Raül, RODRIGUEZ, Jesus, GRATACOS, Jordi, DAUDEN, Esteban, SANCHEZ-CARAZO, José Luís, LOPEZ-ESTEBARANZ, José Luís, MORENO-RAMIREZ, David, QUEIRO, Rubén, MONTILLA, Carlos, TORRE-ALONSO, Juan Carlos, PEREZ-VENEGAS, José Javier, HERNANZ, José Manuel, VANACLOCHA, Francisco, HERRERA, Enrique, MUNOZ-FERNANDEZ, Santiago, GONZALEZ, Carlos, ROIG, Daniel, ERRA, Alba, ACOSTA, Isabel, FERNANDEZ-NEBRO, Antonio, ZARCO, Pedro, ALONSO, Arnald, CANETE, Juan D, LOPEZ-LASANTA, Maria, GARCIA-MONTERO, Andrés, LLUIS GELPI, Josep, ABSHER, Devin, MARSAL, Sara, FONSECA, Eduardo, FERRANDIZ, Carlos, UNAMUNO, Pablo, PUIG, Lluís, FERNANDEZ-SUEIRO, José Luís, SANMARTI, Raimon

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Inntags: small self-structured epitopes for innocuous protein tagging von Georgieva, Maya V, Yahya, Galal, Codó, Laia, Ortiz, Raúl, Teixidó, Laura, Claros, José, Jara, Ricardo, Jara, Mònica, Iborra, Antoni, Gelpí, Josep Lluís, Gallego, Carme, Orozco, Modesto, Aldea, Martí

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A genome-wide association study on a southern European population identifies a new Crohn's disease susceptibility locus at RBX1-EP300 von Julià, Antonio, Domènech, Eugeni, Ricart, Elena, Tortosa, Raül, García-Sánchez, Valle, Gisbert, Javier P, Nos Mateu, Pilar, Gutiérrez, Ana, Gomollón, Fernando, Mendoza, Juan Luís, Garcia-Planella, Esther, Barreiro-de Acosta, Manuel, Muñoz, Fernando, Vera, Maribel, Saro, Cristina, Esteve, Maria, Andreu, Montserrat, Alonso, Arnald, López-Lasanta, María, Codó, Laia, Gelpí, Josep Lluís, García-Montero, Andres C, Bertranpetit, Jaume, Absher, Devin, Panés, Julián, Marsal, Sara

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Assessment of Human SARS CoV-2-Specific T-Cell Responses Elicited In Vitro by New Computationally Designed mRNA Immunogens (COVARNA) von Esteban, Ignasi, Pastor-Quiñones, Carmen, Usero, Lorena, Aurrecoechea, Elena, Franceschini, Lorenzo, Esprit, Arthur, Gelpí, Josep Lluís, Martínez-Jiménez, Francisco, López-Bigas, Núria, Breckpot, Karine, Thielemans, Kris, Leal, Lorna, Gómez, Carmen Elena, Sisteré-Oró, Marta, Meyerhans, Andreas, Esteban, Mariano, Alonso, María José, García, Felipe, Plana, Montserrat

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BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools von Bayarri, Genís, Andrio, Pau, Hospital, Adam, Orozco, Modesto, Gelpí, Josep Lluís

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