nmr computational software-dev wwpdb
NIH Center for Information Technology
Info
Researcher in the Imaging Sciences Laboratory, Center for Information Technology (CIT), National Institutes of Health, Bethesda, Maryland. Principal developer of the Xplor-NIH biomolecular structure determination package, a C++ / Python framework that extends the original XPLOR program with NMR-specific refinement protocols and an extensive Python scripting interface. Co-developed Xplor-NIH with G. Marius Clore at the NIH.
wwPDB role
ISMAR (International Society of Magnetic Resonance) Representative on the wwPDB Scientific Advisory Committee. Brings the NMR structure calculation software perspective.
Affiliations
- NIH Center for Information Technology, Imaging Sciences Laboratory — researcher
Committees & service
- wwPDB Advisory Committee — ISMAR Representative
Software
- Xplor-NIH — biomolecular NMR structure determination package; widely used for protein NMR refinement. Based on XPLOR with NMR-specific extensions. Primary citation: Schwieters, Kuszewski, Tjandra and Clore, J. Magn. Res. 160, 66-74 (2003).
Key Relationships
- Co-developer with G. Marius Clore (NIH) - long-running collaboration
- Xplor-NIH is widely used alongside CYANA, Rosetta, and CNS (the latter being the ancestor program of CNS - Paul Adams was a central developer at Yale)
- NMR software community intersection with Jeffrey Hoch (NMRbox, BMRB) and the CCPN / CcpNmr community
Sources
- Xplor-NIH homepage: https://nmr.cit.nih.gov/xplor-nih/
- Xplor-NIH paper (Protein Science 2018): https://pmc.ncbi.nlm.nih.gov/articles/PMC5734396/
- Wikipedia: https://en.wikipedia.org/wiki/XPLOR-NIH
- wwPDB 2025 Advisory Committee report: https://cdn.rcsb.org/wwpdb/docs/about/advisory/wwpdbac2025-report.pdf