Intrinsically disordered regions (IDRs) are common in many proteins and functionally important in different contexts. IDRs are also important in driving liquid-liquid phase separation.
Characterizing the conformational sampling of IDRs is challenging both experimentally and computationally.
To produce realistic ensembles of IDRs, we have focused on:
- Improvement of atomistic force fields
- Residue-level coarse-grained modeling
- Generative modeling via machine learning
Scientific questions related to IDRs that we are interested in:
- Residual internal structure
- Scale-dependence of internal dynamics
- Driving forces of condensation
Software and modeling resources:
