65 citations
- Universitat de BarcelonaES5 papers
- Universitat Politècnica de CatalunyaES4 papers
- Barcelona Supercomputing CenterES3 papers
- Biologie Moléculaire Structurale et Processus InfectieuxFR2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- European Bioinformatics InstituteGB2 papers
- Forschungszentrum JülichDE2 papers
- Goethe University FrankfurtDE2 papers
- Institut PasteurFR2 papers
- Johns Hopkins UniversityUS2 papers
- New York UniversityUS2 papers
8 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, 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…
RNA Dynamics from Experimental and Computational Approaches
Giovanni Bussi, Massimiliano Bonomi, Paraskevi Gkeka +16
Ribonucleic acids (RNA) are unique in that they can store genetic information, replicate and perform catalysis. Importantly, RNA molecules are highly dynamic, and thus determining…
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…
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…
A Fresh Look at FAIR for Research Software
Daniel S. Katz, Morane Gruenpeter, Tom Honeyman +6
This document captures the discussion and deliberation of the FAIR for Research Software (FAIR4RS) subgroup that took a fresh look at the applicability of the FAIR Guiding Principl…
Proton Dynamics in Protein Mass Spectrometry
Jinyu Li, Wenping Lyu, Giulia Rossetti +7
Native electrospray ionization/ion mobility-mass spectrometry (ESI/IM-MS) allows an accurate determination of low-resolution structural features of proteins. Yet, the presence of p…