The approach
The structure is solved.
Now what?
A crystal structure is a beautiful thing. It is also a photograph of a protein mid-blink — one moment, one conformation, one slice of a much richer story. The interesting stuff — the allostery, the conformational shifts, the rewiring of internal communication — happens in between.
That's where I live. I take experimental data — XL-MS, NMR, SAXS — and combine it with physics-based simulation to chase proteins across their conformational landscape. Then I ask what changed, why it changed, and whether anyone can do something useful with that.
Usually someone can. That's what keeps it fun.
AlphaFold2 + Homology
Seed structure from sequence
XL-MS Restraints
Experimental distance constraints
IMP · MODELLER
Integrative refinement
All-atom MD · GROMACS
Conformational sampling
Network Analysis
DCCM · GMI · Louvain communities
Druggable Allosteric Sites
Actionable structural insight