Biblio

Found 366 results
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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, Bergsma Johan, Merkys Andrius, Andersen Casper, Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, et al. , Digital Discovery, 04/2024, p. - , (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)
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)
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)
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)
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)
2022
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)
2021
3dRS, a Web-Based Tool to Share Interactive Representations of 3D Biomolecular Structures and Molecular Dynamics Trajectories, Bayarri, Genis, Hospital Adam, and Orozco Modesto , Frontiers in Molecular Biosciences, 08/2021, Volume 8, p.795, (2021)
Impact of DNA methylation on 3D genome structure, Buitrago, Diana, Labrador Mireia, Arcon Juan Pablo, Lema Rafael, Flores Oscar, Esteve-Codina Anna, Blanc Julie, Villegas Núria, Bellido David, Gut Marta, et al. , Nature Communications, 05/2021, Volume 12, Issue 1, p.3243, (2021)
The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function, Battistini, Federica, Dans Pablo D., Terrazas Montserrat, Castellazzi Chiara L., Portella Guillem, Labrador Mireia, Villegas Núria, Brun-Heath Isabelle, González Carlos, and Orozco Modesto , PLOS Computational Biology, 11/2021, Volume 17, Issue 11, p.e1009547 - , (2021)
Mutation in KARS: A novel mechanism for severe anaphylaxis, Ribó, Pau, Guo Yanru, Aranda Juan, Ainsua-Enrich Erola, Navinés-Ferrer Arnau, Guerrero Mario, Pascal Mariona, de la Cruz Cinthia, Orozco Modesto, Muñoz-Cano Rosa, et al. , Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)
Probing allosteric regulations with coevolution-driven molecular simulations, Colizzi, Francesco, and Orozco Modesto , Science advances, 10/2021, Volume 7, Issue 37, p.eabj0786 - eabj0786, (2021)
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?, da Rosa, Gabriela, Grille Leandro, Calzada Victoria, Ahmad Katya, Arcon Juan Pablo, Battistini Federica, Bayarri Genis, Bishop Thomas, Carloni Paolo, III Thomas Cheatham, et al. , Biophysical Reviews, 11/2021, (2021)
2020
4D Genome Rewiring during Oncogene-Induced and Replicative Senescence, Sati, Satish, Bonev Boyan, Szabo Quentin, Jost Daniel, Bensadoun Paul, Serra Francois, Loubiere Vincent, Papadopoulos Giorgio Lucio, Rivera-Mulia Juan-Carlos, Fritsch Lauriane, et al. , Molecular Cell, 07/2020, Volume 78, Issue 3, p.522 - 538.e9, (2020)
Bioactive Conformational Ensemble Server And Database. A Public Framework To Speed Up In Silico Drug Discovery, Zivanovic, Sanja, Bayarri Genis, Colizzi Francesco, Moreno David, Gelpí Josep Lluis, Soliva Robert, Hospital Adam, and Orozco Modesto , Journal of Chemical Theory and Computation, 08/2020, (2020)
Colibactin DNA-damage signature indicates mutational impact in colorectal cancer, Dziubańska-Kusibab, Paulina J., Berger Hilmar, Battistini Federica, Bouwman Britta A. M., Iftekhar Amina, Katainen Riku, Cajuso Tatiana, Crosetto Nicola, Orozco Modesto, Aaltonen Lauri A., et al. , Nature Medicine, 07/2020, Volume 26, Issue 7, p.1063 - 1069, (2020)
A community proposal to integrate structural bioinformatics activities in ELIXIR (3D-Bioinfo Community), Orengo, C, Velankar S, Wodak S, Zoete V, Bonvin AMJJ, Elofsson A, Feenstra KA, Gerloff DL, Hamelryck T, Hancock JM, et al. , F1000Research, 04/2020, Volume 9, (2020)
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs, Moreno, David, Zivanovic Sanja, Colizzi Francesco, Hospital Adam, Aranda Juan, Soliva Robert, and Orozco Modesto , Journal of Chemical Theory and Computation, 08/2020, (2020)
Emergence of chromatin hierarchical loops from protein disorder and nucleosome asymmetry, Sridhar, Akshay, Farr Stephen E., Portella Guillem, Schlick Tamar, Orozco Modesto, and Collepardo-Guevara Rosana , Proceedings of the National Academy of Sciences, 03/2020, Volume 117, Issue 13, p.7216, (2020)
Exploring The Conformational Landscape Of Bioactive Small Molecules, Zivanovic, Sanja, Colizzi Francesco, Moreno David, Hospital Adam, Soliva Robert, and Orozco Modesto , Journal of Chemical Theory and Computation, 08/2020, (2020)
Molywood: streamlining the design and rendering of molecular movies, Wieczór, Miłosz, Hospital Adam, Bayarri Genis, Czub Jacek, and Orozco Modesto , Bioinformatics, 06/2020, (2020)
A multi-modal coarse grained model of DNA flexibility mappable to the atomistic level, Walther, Jurgen, Dans Pablo D., Balaceanu Alexandra, Hospital Adam, Bayarri Genis, and Orozco Modesto , Nucleic Acids Research, 01/2020, (2020)

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