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Protein binding affinity prediction under multiple substitutions applying eGNNs on Residue and Atomic graphs combined with Language model information: eGRAL
Protein-protein interactions (PPIs) play a crucial role in numerous biological processes.
Automated construction of quantum-classical hybrid models
We present a protocol for the fully automated construction of quantum mechanical-(QM)-classical hybrid models by extending our previously reported approach on self-parametrizing system-focused atomistic models (SFAM) J. Chem.
Chemical Physics Biological Physics Computational Physics
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