README.md

Ensemble reweighting using Cryo-EM particles

• Please cite: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c01087
• Authors: Wai Shing Tang, David Silva-Sánchez, Julian Giraldo-Barreto, Bob Carpenter, Sonya Hanson, Alex H. Barnett, Erik H. Thiede, Pilar Cossio

Bayesian inference framework for reweighting conformational ensembles using cryo-EM particles

Here, we present an ensemble refinement framework that estimates the ensemble density from a set of cryo-EM particles by reweighting a prior ensemble of conformations, e.g., from molecular dynamics simulations or structure prediction tools.

Installation

To install, run

    pip install -e .

in this directory.

Running the Code

Please see the example notebook in the tutorial folder.