Now showing items 1-4 of 4

    • BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows 

      Andrio, Pau; Hospital, Adam; Conejero Bañón, Javier; Jordá, Luis; del Pino, Marc; Codo, Laia; Soiland Reyes, Stian; Goble, Carole; Lezzi, Daniele; Badia Sala, Rosa Maria; Orozco López, Modesto; Gelpi Buchaca, Josep Lluís (Nature, 2019-09-10)
      Article
      Open Access
      In the recent years, the improvement of software and hardware performance has made biomolecular simulations a mature tool for the study of biological processes. Simulation length and the size and complexity of the analyzed ...
    • Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: a use case 

      Wieczór, Milosz; Genna, Vito; Aranda Moratalla, Juan; Badia Sala, Rosa Maria; Gelpi Buchaca, Josep Lluís; Gapsys, Vytautas; de Groot, Bert L.; Lindahl, Erik; Municoy Terol, Martí; Hospital, Adam; Orozco López, Modesto (John Wiley & sons, 2023-01)
      Article
      Open Access
      Exascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We ...
    • The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows 

      Ejarque Artigas, Jorge; Andrio Balado, Pau; Hospital Gasch, Adam; Conejero Bañón, Francisco Javier; Lezzi, Daniele; Badia Sala, Rosa Maria; Gelpi Buchaca, Josep Lluís (Institute of Electrical and Electronics Engineers (IEEE), 2022)
      Conference report
      Open Access
      Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need ...
    • The devices, experimental scaffolds, and biomaterials ontology (DEB): a tool for mapping, annotation, and analysis of biomaterials' data 

      Hakimi, Osnat; Gelpi Buchaca, Josep Lluís; Krallinger, Martin; Curi, Fabio; Repchevsky, Dmitry; Ginebra Molins, Maria Pau (2020-02-26)
      Article
      Open Access
      Covenantee:   Institut de Bioenginyeria de Catalunya / Universitat de Barcelona / Barcelona Supercomputing Center
      The size and complexity of the biomaterials literature makes systematic data analysis an excruciating manual task. A practical solution is creating databases and information resources. Implant design and biomaterials ...