Large-scale structural ensembles of predicted antibody Fv domains. (Cagiada M, Spoendlin F.C - 2025)

This repository contains data associated with the publication "Uncovering the flexibility of CDR loops in antibodies and TCRs through large-scale molecular dynamics" (Cagiada M, Spoendlin F.C., 2025). The provided data include representative sets of protein structures in the form of trajectory and topology files. These were extracted from molecular dynamics simulations performed using CALVADOS 3 (CV3) with the CV3-Fv setup. These simulations cover all antibody structures predicted by ABodyBuilder2 and present in the FlAbDab database. Production runs were executed at 298 K for a total duration of 100 ns each. For additional methodological details, please refer to the manuscript.