Merging NMR Data and Computation Facilitates Data-Centered Research

Area of Science:

• Structural Biology
• Bioinformatics
• Data Science

Background:

• The Biological Magnetic Resonance Data Bank (BMRB) has supported the NMR structural biology community for 40 years, promoting FAIR data principles.
• NMRbox offers NMR software and high-performance computing, complementing BMRB by facilitating software reuse.

Purpose of the Study:

• To highlight the synergistic benefits of combining BMRB and NMRbox resources.
• To emphasize their role in advancing reproducible research and enabling future computational biology applications.

Main Methods:

• Leveraging BMRB for FAIR-compliant structural biology data.
• Utilizing NMRbox for NMR software and computational resources.
• Integrating BMRB and NMRbox to streamline research workflows.

Main Results:

• Combined use of BMRB and NMRbox simplifies and accelerates workflows.
• Facilitates federation of BMRB data with other repositories.
• Enables reproducible research through integrated data and software access.

Conclusions:

• The tandem utilization of BMRB and NMRbox significantly enhances structural biology research.
• This integration is poised to drive advances in areas like machine learning.
• Promotes efficient data and software reuse, accelerating scientific discovery.