" a stretch with at best computer simulations to back it"

I agree. One of my ex-PhD students is now a molecular biophysicist. She solves the structures of, ironically, transcription factor complexes using NMR and X-ray crystallography.

She uses computational methods, including (in effect) simulations a lot.

In her papers she, at best, in the Discussion, might suggest that specific cell biology experiments could be done to check out how relevant her structural biology findings may be.