The explicit-solvent reference simulations were carried out for 500 ns in three repeats using the same procedure as described above (see Section "Molecular Dynamics (MD) Simulations"). The simulations with the GNNIS model were performed for 50 ns in ten repeats. To perform these simulations, the OpenMM (version 8.0.0) simulation program was configured to carry out a vacuum simulation, and the GNN integrated using the OpenMM-Torch package (version 1.4, ). The OpenMM-Custom Forces classes were used to re-implement the non-bonded interactions to allow for multiple systems to be simulated in parallel. The reference GB-Neck2 simulations were carried out using default OpenMM settings for 1000 ns. For both implicit-solvent simulation methods, the same settings as for the explicit-solvent simulations were employed with the exception that no barostat and no non-bonded cutoff were used.