Free Energy Landscape Screen (FELS) Core Methods and Tropoelastin Ensembles

This record contains the core implementation of the Free Energy Landscape Screen (FELS) framework together with structural ensembles of human tropoelastin generated using FELS. The archive FELS-core.tar.xz contains the full FELS core codebase used in this study, including scripts for contact-propensity weighting, ensemble selection, scoring, and back-calculation of PRE observables. This code reproduces the ensemble construction and analyses reported in the accompanying manuscript. Five additional archives contain independently generated human tropoelastin structural ensembles produced using FELS from a molecular-dynamics–refined pool of conformers: hTE_FELS_MD_ensemble1_multi_model.tar.xz hTE_FELS_MD_ensemble2_multi_model.tar.xz hTE_FELS_MD_ensemble3_multi_model.tar.xz hTE_FELS_MD_ensemble4_multi_model.tar.xz hTE_FELS_MD_ensemble5_multi_model.tar.xz Each ensemble archive contains a multi-model structural ensemble representing a distinct FELS run derived from the same MD-refined conformer pool. Together, these ensembles capture alternative regions of the screened free-energy landscape and support all ensemble-based analyses presented in the manuscript. The contents are provided to support peer review, reproducibility, and re-analysis. Public release and any final metadata updates will occur upon publication.