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Nov 9, 2022 - Python
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protonation
Here are 6 public repositories matching this topic...
𝛂Charges: A tool for the quick calculation of partial atomic charges for protein structures from AlphaFold DB
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Dec 16, 2025 - Python
FFFold: A tool for the quick optimisation of protein structures from AlphaFold DB
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Nov 12, 2025 - JavaScript
Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.
bioinformatics polymer simulation prediction protein biophysics protein-sequence electrostatics protonation
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Aug 23, 2022 - Python
Gas phase molecular charge state predictor
machine-learning molecule web-application artificial-intelligence computational-chemistry high-throughput python-application structure-prediction molecular-modeling biomolecule protonation ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules
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Aug 21, 2025 - Jupyter Notebook
EGNN_Network (lucidrains) being implemented with out-of-the-box (PyTorch) multihead attention on synthetic (PB), rigid-body protein pK-shift chemical labels. piKa predecessor, pKaSchNet realization (physics-informed, molecular ML: 121K pKPDB-RCSB PDBs, all-atom). No license, all rights reserved. Part of my FUB MSc. Compute credit: NHR/ZIB - A100.
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Nov 30, 2025 - Jupyter Notebook
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