Topic: cryoWEight: Resample, Reweight, and Resolve through iterative ensemble refinement with weighted ensemble simulations
Abstract: We introduce a generalizable framework that couples cryo-electron microscopy data with molecular simulations through iterative Bayesian reweighting and weighted ensemble enhanced sampling. By integrating statistical reweighting, adaptive binning, and enhanced sampling, the approach systematically refines simulated ensembles toward experimentally observed conformational landscapes. Applications to model proteins demonstrate convergence in both thermodynamic and kinetic properties and highlight the potential of the method to resolve complex biomolecular dynamics.
