Biblio

CGeNArateWeb: a web server for the atomistic study of the structure and dynamics of chromatin fibers, Farré-Gil, David, Bayarri Genis, Laughton Charles A., Hospital Adam, and Orozco Modesto , Nucleic Acids Research, 05/2025, Volume 53, Issue W1, p.W151 - W157, (2025)

The conserved lysine residue in transmembrane helix 5 is pivotal for the cytoplasmic gating of the L-amino acid transporters, Fort, Joana, Nicolàs-Aragó Adrià, Maggi Luca, Martinez-Molledo Maria, Kapiki Despoina, González-Novoa Paula, Gómez-Gejo Patricia, Zijlstra Niels, Bodoy Susanna, Pardon Els, et al. , PNAS Nexus, 01/2025, Volume 4, Issue 1, p.pgae584, (2025)

Naphthalene diimide-naphthalimide dyads promote telomere damage by selectively targeting multimeric G-quadruplexes, Pirota, Valentina, Iachettini Sara, Platella Chiara, Zizza Pasquale, Fracchioni Giorgia, Di Vito Serena, Carachino Alice, Battistini Federica, Orozco Modesto, Freccero Mauro, et al. , Nucleic Acids Research, 04/2025, Volume 53, Issue 7, p.gkaf301, (2025)

Naphthalene diimide-naphthalimide dyads promote telomere damage by selectively targeting multimeric G-quadruplexes, Pirota, Valentina, Iachettini Sara, Platella Chiara, Zizza Pasquale, Fracchioni Giorgia, Di Vito Serena, Carachino Alice, Battistini Federica, Orozco Modesto, Freccero Mauro, et al. , Nucleic Acids Research, 04/2025, Volume 53, Issue 7, p.gkaf301, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

The need to implement FAIR principles in biomolecular simulations, Amaro, Rommie E., Åqvist Johan, Bahar Ivet, Battistini Federica, Bellaiche Adam, Beltrán Daniel, Biggin Philip C., Bonomi Massimiliano, Bowman Gregory R., Bryce Richard A., et al. , Nature Methods, 04/2025, Volume 22, Issue 4, p.641 - 645, (2025)

Systematic study of hybrid triplex topology and stability suggests a general triplex-mediated regulatory mechanism, Genna, Vito, Portella Guillem, Sala Alba, Terrazas Montserrat, Serrano-Chacón Israel, González Javier, Villegas Núria, Mateo Lidia, Castellazzi Chiara, Labrador Mireia, et al. , Nucleic Acids Research, 03/2025, Volume 53, Issue 5, p.gkaf170, (2025)

A commentary on the ABC consortium and its impact on the development of mesoscopic models of DNA, Battistini, Federica , Biophysical Reviews, 04/2024, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Evans, Matthew L., Bergsma Johan, Merkys Andrius, Andersen Casper W., Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, Volume 3, Issue 8, p.1509 - 1533, (2024)

An integrated machine-learning model to predict nucleosome architecture, Sala, Alba, Labrador Mireia, Buitrago Diana, de Jorge Pau, Battistini Federica, Heath Isabelle Brun, and Orozco Modesto , Nucleic Acids Research, 09/2024, Volume 52, Issue 17, p.10132 - 10143, (2024)

An integrated machine-learning model to predict nucleosome architecture, Sala, Alba, Labrador Mireia, Buitrago Diana, de Jorge Pau, Battistini Federica, Heath Isabelle Brun, and Orozco Modesto , Nucleic Acids Research, 09/2024, Volume 52, Issue 17, p.10132 - 10143, (2024)

A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort, Beltrán, Daniel, Hospital Adam, Gelpí Josep Lluis, and Orozco Modesto , Nucleic Acids Res, 04/2024, Volume 52, Issue D1, p.D393 - D403, (2024)

RNA dynamics from experimental and computational approaches, Bussi, Giovanni, Bonomi Massimiliano, Gkeka Paraskevi, Sattler Michael, Al-Hashimi Hashim M., Auffinger Pascal, Duca Maria, Foricher Yann, Incarnato Danny, Jones Alisha N., et al. , Structure, 09/2024, Volume 32, Issue 9, p.1281 - 1287, (2024)

RNA dynamics from experimental and computational approaches, Bussi, Giovanni, Bonomi Massimiliano, Gkeka Paraskevi, Sattler Michael, Al-Hashimi Hashim M., Auffinger Pascal, Duca Maria, Foricher Yann, Incarnato Danny, Jones Alisha N., et al. , Structure, 09/2024, Volume 32, Issue 9, p.1281 - 1287, (2024)

SETD8 inhibition targets cancer cells with increased rates of ribosome biogenesis, Murga, Matilde, Lopez-Pernas Gema, Soliva Robert, Fueyo-Marcos Elena, Amor Corina, Faustino Ignacio, Serna Marina, Serrano Alicia G., Díaz Lucía, Martínez Sonia, et al. , Cell Death & Disease, 09/2024, Volume 15, Issue 9, p.694, (2024)

Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows, Bayarri, Genis, Andrio Pau, Gelpí Josep Lluis, Hospital Adam, and Orozco Modesto , PLOS Computational Biology, 06/2024, Volume 20, Issue 6, p.e1012173 , (2024)

Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway, González, Lorena, Díaz Lucía, Pous Joan, Baginski Blazej, Duran-Corbera Anna, Scarpa Margherita, Brun-Heath Isabelle, Igea Ana, Martin-Malpartida Pau, Ruiz Lidia, et al. , Nature Communications, 06/2023, Volume 14, Issue 1, p.3318, (2023)

Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway, González, Lorena, Díaz Lucía, Pous Joan, Baginski Blazej, Duran-Corbera Anna, Scarpa Margherita, Brun-Heath Isabelle, Igea Ana, Martin-Malpartida Pau, Ruiz Lidia, et al. , Nature Communications, 06/2023, Volume 14, Issue 1, p.3318, (2023)

Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway, González, Lorena, Díaz Lucía, Pous Joan, Baginski Blazej, Duran-Corbera Anna, Scarpa Margherita, Brun-Heath Isabelle, Igea Ana, Martin-Malpartida Pau, Ruiz Lidia, et al. , Nature Communications, 06/2023, Volume 14, Issue 1, p.3318, (2023)

Controlled sulfur-based engineering confers mouldability to phosphorothioate antisense oligonucleotides, Genna, Vito, Iglesias-Fernández Javier, Reyes-Fraile Laura, Villegas Núria, Guckian Kevin, Seth Punit, Wan Brad, Cabrero Cristina, Terrazas Montserrat, Brun-Heath Isabelle, et al. , Nucleic Acids Research, 06/2023, Volume 51, Issue 10, p.4713 - 4725, (2023)

Correlated motions in DNA: beyond base-pair step models of DNA flexibility, López-Güell, Kim, Battistini Federica, and Orozco Modesto , Nucleic Acids Research, 06/2023, Volume 51, Issue 6, p.2633 - 2640, (2023)

Histone H3 serine-57 is a CHK1 substrate whose phosphorylation affects DNA repair, Parisis, Nikolaos, Dans Pablo D., Jbara Muhammad, Singh Balveer, Schausi-Tiffoche Diane, Molina-Serrano Diego, Brun-Heath Isabelle, Hendrychová Denisa, Maity Suman Kumar, Buitrago Diana, et al. , Nature Communications, 08/2023, Volume 14, Issue 1, p.5104, (2023)

Histone H3 serine-57 is a CHK1 substrate whose phosphorylation affects DNA repair, Parisis, Nikolaos, Dans Pablo D., Jbara Muhammad, Singh Balveer, Schausi-Tiffoche Diane, Molina-Serrano Diego, Brun-Heath Isabelle, Hendrychová Denisa, Maity Suman Kumar, Buitrago Diana, et al. , Nature Communications, 08/2023, Volume 14, Issue 1, p.5104, (2023)

Histone H3 serine-57 is a CHK1 substrate whose phosphorylation affects DNA repair, Parisis, Nikolaos, Dans Pablo D., Jbara Muhammad, Singh Balveer, Schausi-Tiffoche Diane, Molina-Serrano Diego, Brun-Heath Isabelle, Hendrychová Denisa, Maity Suman Kumar, Buitrago Diana, et al. , Nature Communications, 08/2023, Volume 14, Issue 1, p.5104, (2023)

Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA, Rodriguez, Jessica, Battistini Federica, Learte-Aymamí Soraya, Orozco Modesto, and Mascareñas José L. , RSC Chemical Biology, 05/2023, p. - , (2023)

The pseudotorsional space of RNA, Grille, Leandro, Gallego Diego, Darré Leonardo, da Rosa Gabriela, Battistini Federica, Orozco Modesto, and Dans Pablo D. , RNA, 12/2023, Volume 29, Issue 12, p.1896 - 1909, (2023)

Sequence-Dependent Properties of the RNA Duplex, Battistini, Federica, Sala Alba, Hospital Adam, and Orozco Modesto , Journal of Chemical Information and Modeling, 08/2023, Volume 63, Issue 16, p.5259 - 5271, (2023)

Structural analysis of the Candida albicans mitochondrial DNA maintenance factor Gcf1p reveals a dynamic DNA-bridging mechanism, Tarrés-Solé, Aleix, Battistini Federica, Gerhold Joachim M., Piétrement Olivier, Martínez-García Belén, Ruiz-López Elena, Lyonnais Sébastien, Bernadó Pau, Roca Joaquim, Orozco Modesto, et al. , Nucleic Acids Research, 05/2023, p.gkad397, (2023)

Structural analysis of the Candida albicans mitochondrial DNA maintenance factor Gcf1p reveals a dynamic DNA-bridging mechanism, Tarrés-Solé, Aleix, Battistini Federica, Gerhold Joachim M., Piétrement Olivier, Martínez-García Belén, Ruiz-López Elena, Lyonnais Sébastien, Bernadó Pau, Roca Joaquim, Orozco Modesto, et al. , Nucleic Acids Research, 05/2023, p.gkad397, (2023)

Structural basis of a redox-dependent conformational switch that regulates the stress kinase p38α, Pous, Joan, Baginski Blazej, Martin-Malpartida Pau, González Lorena, Scarpa Margherita, Aragon Eric, Ruiz Lidia, Mees Rebeca A., Iglesias-Fernández Javier, Orozco Modesto, et al. , Nature Communications, 2023/12/01, Volume 14, Issue 1, p.7920, (2023)

BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools, Bayarri, Genis, Andrio Pau, Hospital Adam, Orozco Modesto, and Gelpí Josep Lluis , Bioinformatics, 05/2022, Volume 38, Issue 12, p.3303, (2022)

BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations, Bayarri, Genis, Andrio Pau, Hospital Adam, Orozco Modesto, and Gelpí Josep Lluís , Nucleic Acids Res, 05/2022, Volume 50, Issue W1, p.W107, (2022)

The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows, Ejarque, J., Andrio P., Hospital Adam, Conejero J., Lezzi D., Gelpi J. L., and Badia R. M. , 2022 IEEE 18th International Conference on e-Science (e-Science), 12/2022, (2022)

Deciphering the mechanical code of the genome and epigenome, Basu, Aakash, Bobrovnikov Dmitriy G., Cieza Basilio, Arcon Juan Pablo, Qureshi Zan, Orozco Modesto, and Ha Taekjip , Nat Struct Mol Biol, 12/2022, Volume 29, Issue 12, p.1178 - 1187, (2022)

Deciphering the mechanical code of the genome and epigenome, Basu, Aakash, Bobrovnikov Dmitriy G., Cieza Basilio, Arcon Juan Pablo, Qureshi Zan, Orozco Modesto, and Ha Taekjip , Nat Struct Mol Biol, 12/2022, Volume 29, Issue 12, p.1178 - 1187, (2022)

DNA double-strand break-derived RNA drives TIRR/53BP1 complex dissociation, Ketley, Ruth F., Battistini Federica, Alagia Adele, Mondielli Clémence, Iehl Florence, Balikçi Esra, Huber Kilian V. M., Orozco Modesto, and Gullerova Monika , Cell Reports, 10/2022, Volume 41, Issue 4, (2022)

DNA double-strand break-derived RNA drives TIRR/53BP1 complex dissociation, Ketley, Ruth F., Battistini Federica, Alagia Adele, Mondielli Clémence, Iehl Florence, Balikçi Esra, Huber Kilian V. M., Orozco Modesto, and Gullerova Monika , Cell Reports, 10/2022, Volume 41, Issue 4, (2022)