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conformational-sampling

Here are 3 public repositories matching this topic...

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 Aug 13, 2025

sheenam1509 / self-rbfe

Input files for self-rbfe

enhanced-sampling alchemical-free-energy-calculations metadynamics-simulations rbfe conformational-sampling relative-binding alchemical-transfer-method

Updated Oct 19, 2023
R

SwaroopKunapuli / IntegratedFragmentationSuite

Integrated python suite to simulate fragmentation of non-covalent clusters in soft-ionisation mass spectrometry.

computational-mass-spectrometry fragmentation-spectra conformational-sampling

Updated Jun 27, 2025
Python

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