conformational-sampling

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mitkeng / peas

A user-friendly application for precise conformation sampling

machine-learning artificial-intelligence computational-chemistry mass-spectrometry python-application workflow-automation structure-prediction autonomy molecular-modeling ion-mobility-spectrometry ensemble-generation energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling

Updated Nov 4, 2025
Jupyter Notebook

Ensemblify is a computational tool that generates ensembles of intrinsically disordered regions from AlphaFold or user-defined models. It provides a user-friendly way to generate, analyze and reweight (against experimental data) ensembles, making it accessible to all members of the scientific community, independent of their programming expertise.

structural-biology alphafold conformational-sampling