Insights and outcomes from our recent workshop
The MDDB consortium held a two-day meeting at Oxford University in October 2023 where 10 external experts joined the MDDB members and discussed the methods for promoting FAIR data sharing and best practices for molecular dynamics simulations throughout the scientific community. Discussions focused on defining the requirements for an online database, what can be learnt from existing databases, and how we can communicate the benefits of molecular dynamics and large-scale data sharing to the community. It was agreed that there is a need for the sharing of molecular dynamics simulations in order to encourage knowledge exchange and large-scale data analysis, and to increase the reproducibility of simulations.
As a result, six working groups were established to discuss further details and actions:
- Data quality and quality control analysis
- Data integration with existing databases
- Metadata requirements
- Trajectory data formats
- Technical installation
- Dissemination and feedback
The working groups comprise MDDB internal partners. We intend to expand it and incorporate external stakeholders once we have clearly outlined the goals and tasks for the working group.
