papers
Publications (3)
cond-mat.mtrl-sci2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
cs.DC2022
The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows
Jorge Ejarque, Pau Andrio, Adam Hospital +4
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulati…
q-bio.BM2025
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan à qvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…