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protonation

Here are 5 public repositories matching this topic...

UnixJunkie / dimorphite_dl

Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

protonation ph-range

Updated Nov 9, 2022
Python

sb-ncbr / AlphaCharges

𝛂Charges: A tool for the quick calculation of partial atomic charges for protein structures from AlphaFold DB

protonation partial-atomic-charges alphafold2

Updated Jan 27, 2025
Python

PeptoneLtd / pepkalc

Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.

bioinformatics polymer simulation prediction protein biophysics protein-sequence electrostatics protonation

Updated Aug 23, 2022
Python

sb-ncbr / FFFold

FFFold: A tool for the quick optimisation of protein structures from AlphaFold DB

protonation alphafold2 gfn-ff force-field-optimisation protein-structure-optimisation

Updated Sep 23, 2025
JavaScript

mitkeng / SEER

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

Updated Aug 21, 2025
Jupyter Notebook

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