Improving generative methods to capture conformational diversity in protein ensembles
Date:
About the Talk
In this talk presented at SWEPROT 2025, I discussed modern generative modeling strategies for capturing protein dynamics and conformational diversity. We focused on enhanced sampling techniques with AlphaFold (including AFsample2 and AFsample3) to model alternative functional states and conformational ensembles across flexible protein families.
Key Highlights
- Conformational Ensembles: Moving beyond static structure prediction toward modeling dynamic states and fold-switching transitions.
- Enhanced Sampling: Methods to generate and select diverse, biologically relevant conformations.
- Validation: Benchmarking predicted structural variations against experimental ensembles and cryo-EM data.