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)

Flexibility in PAM recognition expands DNA targeting in xCas9, Hossain, Kazi A., Nierzwicki Lukasz, Orozco Modesto, Czub Jacek, and Palermo Giulia , eLife, 02/2025, Volume 13, p.RP102538, (2025)

Gromologist: A GROMACS-oriented utility library for structure and topology manipulation, Wieczór, Miłosz, Czub Jacek, and Orozco Modesto , SoftwareX, 05/2025, Volume 30, p.102118, (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)

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)

CGeNArate: a sequence-dependent coarse-grained model of DNA for accurate atomistic MD simulations of kb-long duplexes, Farré-Gil, David, Arcon Juan Pablo, Laughton Charles A., and Orozco Modesto , Nucleic Acids Research, 05/2024, Volume 52, Issue 12, p.6791 - 6801, (2024)

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)

Formation of left-handed helices by C2′-fluorinated nucleic acids under physiological salt conditions, El-Khoury, Roberto, Cabrero Cristina, Movilla Santiago, Kaur Harneesh, Friedland David, Domínguez Arnau, Thorpe James D., Roman Morgane, Orozco Modesto, González Carlos, et al. , Nucleic Acids Research, 06/2024, Volume 52, Issue 13, p.7414 - 7428, (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)

Main role of fractal-like nature of conformational space in subdiffusion in proteins, Maggi, Luca, and Orozco Modesto , Physical Review E, 03/2024, Volume 109, Issue 3, p.034402, (2024)

MD-DATA: the legacy of the ABC Consortium, Hospital, Adam, and Orozco Modesto , Biophysical Reviews, 04/2024, (2024)

Molecular stripping underpins derepression of a toxin–antitoxin system, Grabe, Grzegorz J., Giorgio Rachel T., Wieczór Miłosz, Gollan Bridget, Sargen Molly, Orozco Modesto, Hare Stephen A., and Helaine Sophie , Nat Struct Mol Biol, 2024/03/27, (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)

Nucleic acids in modern molecular therapies: A realm of opportunities for strategic drug design, Genna, Vito, Reyes-Fraile Laura, Iglesias-Fernández Javier, and Orozco Modesto , Current Opinion in Structural Biology, 08/2024, Volume 87, p.102838, (2024)

The Rhodium Analogue of Coenzyme B12 as an Anti-Photoregulatory Ligand Inhibiting Bacterial CarH Photoreceptors, Pérez-Castaño, Ricardo, Aranda Juan, Widner Florian J., Kieninger Christoph, Deery Evelyne, Warren Martin J., Orozco Modesto, Elías-Arnanz Montserrat, Padmanabhan S., and Kräutler Bernhard , Angewandte Chemie International Edition, 04/2024, Volume 63, Issue 18, p.e202401626, (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)

Site-specific incorporation of a fluorescent nucleobase analog enhances i-motif stability and allows monitoring of i-motif folding inside cells, Mir, Bartomeu, Serrano-Chacón Israel, Medina Pedro, Macaluso Veronica, Terrazas Montserrat, Gandioso Albert, Garavís Miguel, Orozco Modesto, Escaja Núria, and González Carlos , Nucleic Acids Res, 04/2024, Volume 52, Issue 6, p.3375 - 3389, (2024)

Special issue: Multiscale simulations of DNA from electrons to nucleosomes, Maddocks, John H., Dans Pablo D., Cheatham Thomas H., Harris Sarah, Laughton Charles, Orozco Modesto, Pollack Lois, and Olson Wilma K. , Biophysical Reviews, 06/2024, Volume 16, Issue 3, p.259 - 262, (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)

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)

i-Motif folding intermediates with zero-nucleotide loops are trapped by 2′-fluoroarabinocytidine via F···H and O···H hydrogen bonds, El-Khoury, Roberto, Macaluso Veronica, Hennecker Christopher, Mittermaier Anthony K., Orozco Modesto, González Carlos, Garavís Miguel, and Damha Masad J. , Communications Chemistry, 02/2023, Volume 6, Issue 1, p.31, (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)

Omicron mutations increase interdomain interactions and reduce epitope exposure in the SARS-CoV-2 spike, Wieczór, Miłosz, Tang Phu K., Orozco Modesto, and Cossio Pilar , iScience, 02/2023, Volume 26, Issue 2, p.105981, (2023)

pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs, Serrano-Chacón, Israel, Mir Bartomeu, Cupellini Lorenzo, Colizzi Francesco, Orozco Modesto, Escaja Núria, and González Carlos , Journal of the American Chemical Society, 02/2023, Volume 145, Issue 6, p.3696 - 3705, (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)

Splice variants of mitofusin 2 shape the endoplasmic reticulum and tether it to mitochondria, Naón, Déborah, Hernández-Alvarez María Isabel, Shinjo Satoko, Wieczor Milosz, Ivanova Saška, de Brito Olga Martins, Quintana Albert, Hidalgo Juan, Palacín Manuel, Aparicio Pilar, et al. , Science, 07/2023, Volume 380, Issue 6651, p.eadh9351, (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)

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)

DNAffinity: a machine-learning approach to predict DNA binding affinities of transcription factors, Barissi, Sandro, Sala Alba, Wieczór Miłosz, Battistini Federica, and Orozco Modesto , Nucleic Acids Res, 09/2022, Volume 50, Issue 16, (2022)

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations, Suriñach, Aristarc, Hospital Adam, Westermaier Yvonne, Jordá Luis, Orozco-Ruiz Sergi, Beltrán Daniel, Colizzi Francesco, Andrio Pau, Soliva Robert, Municoy Martí, et al. , Journal of Chemical Information and Modeling, 12/2022, Volume In press, (2022)

Making Canonical Workflow Building Blocks Interoperable across Workflow Languages, Soiland-Reyes, Stian, Bayarri Genis, Andrio Pau, Long Robin, Lowe Douglas, Niewielska Ania, Hospital Adam, and Groth Paul , Data Intelligence, 2022, p.1 - 16, (2022)

Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2, Aranda, Juan, Wieczór Milosz, Terrazas Montserrat, Brun-Heath Isabelle, and Orozco Modesto , Chem Catalysis, 05/2022, Volume 2, Issue 5, p.1099, (2022)

MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution, Neguembor, Maria Victoria, Arcon Juan Pablo, Buitrago Diana, Lema Rafael, Walther Jurgen, Garate Ximena, Martin Laura, Romero Pablo, Abed Jumana AlHaj, Gut Marta, et al. , Nat Struct Mol Biol , 10/2022, Volume in press, (2022)

Molecular basis of Arginine and Lysine DNA sequence-dependent thermo-stability modulation, Martin, Benjamin, Dans Pablo D., Wieczór Milosz, Villegas Núria, Brun-Heath Isabelle, Battistini Federica, Terrazas Montserrat, and Orozco Modesto , PLoS computational biology, 01/2022, Volume 18, Issue 1, p.e1009749 - e1009749, (2022)

Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case, Wieczór, Miłosz, Genna Vito, Aranda Juan, Badia Rosa M., Gelpí Josep Lluis, Gapsys Vytautas, de Groot Bert L., Lindahl Erik, Municoy Martí, Hospital Adam, et al. , WIREs Computational Molecular Science, 05/2022, Volume In Press, p.e1622, (2022)

Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study, Paulikat, Mirko, Aranda Juan, Ippoliti Emiliano, Orozco Modesto, and Carloni Paolo , The Journal of Physical Chemistry Letters, 12/2022, Volume 13, Issue 51, p.12004 - 12010, (2022)

The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation, Ginex, Tiziana, Marco-Marín Clara, Wieczór Miłosz, Mata Carlos P., Krieger James, Ruiz-Rodriguez Paula, López-Redondo Maria Luisa, Francés-Gómez Clara, Melero Roberto, Sánchez-Sorzano Carlos Óscar, et al. , PLOS Pathogens, 07/2022, Volume 18, Issue 7, p.e1010631 - , (2022)