Protein backbone design diffusion models can be repurposed for fitting structures into electron density

Summary

Protein backbone design methods can be repurposed for modeling dynamics into electron density derived from either crystallography or cryo-EM (1). Here the method Chroma was used, and fit to electron density was captured as a score that could supplement the score used by the diffusion model.

Figures

Ref (1)

1.

Maddipatla SA, Sellam NB, Vedula S, Marx A, Bronstein A. Generative modeling of protein ensembles guided by crystallographic electron densities. 2024; Available from: https://arxiv.org/abs/2412.13223