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allosteric-communication

Here are 5 public repositories matching this topic...

hyojin0912 / HJ-GPCRact

repository for "GPCRact: a hierarchical framework for predicting ligand-induced GPCR activity via allosteric communication modeling"

drug-discovery interpretable-machine-learning graph-neural-network gpcr allosteric-communication

Updated Aug 30, 2026
Jupyter Notebook

Dan-Burns / ChACRA

Reveal protein energy centers.

science proteins structural-biology protein-structure molecular-dynamics drug-design biophysics biomolecular-dynamics protein-design allostery protein-dynamics biomolecule allosteric-predictions biomolecular-simulation allosteric-site allosteric-pockets biomolecular-structures allostery-network allosteric-communication

Updated Aug 10, 2026
Python

justktln2 / ciMIST

Network models of protein conformational entropy from dynamics

proteins molecular-dynamics computational-biology computational-chemistry molecular-simulation biophysics molecular-biology allostery protein-protein-interaction protein-dynamics protein-disorder conformational-changes allostery-network protein-thermostability allosteric-communication

Updated Oct 25, 2025
Python

LilyYNY / pathway-allosteric-mutations-md

protPheMut-based screening and molecular dynamics validation of distal allosteric mutations in RAS/MAPK/PI3K pathway proteins.

proteins pathway-analysis missense-mutations active-sites allosteric-communication

Updated Jul 1, 2026

eguarnera / AlloLab

AlloLab

allostery allosteric-predictions allosteric-communication

Updated Feb 20, 2019
Jupyter Notebook

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