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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 AlphaFoldDB

protonation partial-atomic-charges alphafold2

Updated Dec 19, 2024
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 Jun 25, 2024
JavaScript

mitkeng / SEER

Gas phase molecular charge state predictor

machine-learning computational-chemistry python-application structure-prediction molecular-modeling protonation ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules

Updated Dec 13, 2024

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