reweighting

Author(s):

Nuno P. Fernandes

Year:

2026

Copyright:

GNU Public License v3

Added in version 1.0.0.

This module contains functions for reweighting a generated ensemble of protein conformations using experimental data, outputting an interactive graphical dashboard.

Example applications

Reweight an ensemble using experimental SAXS data

The ensemblify.generation.reweight_ensemble function can be used to reweight a conformational ensemble using an experimental SAXS data file.

For example, we can reweight the ensemble of Histatin5 (Hst5), an intrinsically disordered peptide with 24 aminoacid residues, using experimental SAXS data of Hst5.

Assuming the path to the required trajectory, topology and experimental data files are assigned to the variables HST5_TRAJ_PATH, HST5_TOP_PATH and HST5_EXP_SAXS_DATA, respectively, and your desired trajectory ID is ‘Hst5’, you should run:

>>> import ensemblify.reweighting as er
>>> er.reweight_ensemble(HST5_TRAJ_PATH, HST5_TOP_PATH, 'Hst5', HST5_EXP_SAXS_DATA)

Available Functions

reweight_ensemble

Apply Bayesian Maximum Entropy (BME) reweighting to a conformational ensemble, given experimental SAXS data.

Submodules

• data
• ensemble
• figures