Supporting Data for Leveraging the Transferability of EFP Parameters with the Flexible EFP Approach for the Calculation of Protein-Ligand Interaction Energies

<p>The Effective Fragment Potential (EFP) method provides a physics-based framework for estimating intermolecular interactions with quantum-mechanical rigor. However, standard EFP calculations can become computationally demanding for large protein–ligand systems. In this project, the Flexible Effective Fragment Potential (FEFP) strategy is leveraged to improve computational efficiency while maintaining the accuracy of EFP protein–ligand interaction energies.</p>

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<p>The dataset includes the structure and topology files used for the molecular dynamics simulations, as well as representative snapshot geometries obtained from clustering analysis of the trajectories. For these representative structures, the input and output files for the EFP and FEFP calculations performed with LIBEFP are provided. In addition, processed data extracted from the LIBEFP output files are available in .csv format.</p>