mx fragment-screening computational
St. Jude Children’s Research Hospital
Info
Faculty member in the Departments of Chemical Biology and Therapeutics and Structural Biology at St. Jude Children’s Research Hospital. His laboratory explores the protein conformational landscape using multi-temperature crystallography - collecting data at variable temperatures (including room temperature) rather than the standard cryogenic approach, to capture protein flexibility and hydration as part of the structural model. Developer of FLEXR, an automated multi-conformer modeling tool that uses Ringer-based electron-density sampling to build explicit alternate conformations for refinement. FLEXR complements Daniel Keedy’s qFit as a parallel approach to multi-conformer modeling.
DiffUSE relevance
Fischer’s room-temperature multi-conformer crystallography is one of the closest methodological parallels to DiffUSE. Both aim to extract protein dynamics information from X-ray diffraction data. Fischer’s FLEXR models and Keedy’s qFit models are the starting points for understanding the conformational heterogeneity that diffuse scattering can further illuminate. Fischer is also at St. Jude alongside Madan Babu, creating a potential two-person cluster at that institution.
Key Relationships
- FLEXR — lead developer (automated multi-conformer modeling)
- Ringer — electron density sampling method underlying FLEXR
- Daniel Keedy — parallel multi-conformer modeling community (qFit)
- Jaime Fraser — Fraser Lab originated qFit; shared protein dynamics community
- Madan Babu — St. Jude colleague (structural biology + data science)
- St. Jude Department of Structural Biology
Sources
- Fischer Lab: https://www.stjude.org/research/labs/fischer-lab.html
- FLEXR paper (Stachowski & Fischer, Acta Cryst D 2023): https://journals.iucr.org/d/issues/2023/05/00/qe5002/index.html