Computational design of triple agonist peptide targeting Glucagon, GLP-1 and GIP receptor

This dataset provides molecular dynamics simulation data for a series of peptide-receptor complexes involving three key class B1 G protein-coupled receptors (GPCRs): the glucagon receptor (GCGR), the glucagon-like peptide-1 receptor (GLP-1R) and the glucose-dependent insulinotropic polypeptide receptor (GIPR). It includes simulations of endogenous ligand-bound states, designed triple agonist peptides, and reference candidates, such as Tirzepatide and Cotadutide targeting these receptors. For each receptor system, multiple independent replicate simulations are performed to ensure consistency. The dataset includes final conformations and simulation input files, enabling studies of ligand binding dynamics. Vishnoi, S.; Hudson, S.; Bhattacharya, S. and Thompson, D., Computational design of triple agonist peptide targeting Glucagon, GLP-1 and GIP receptor. Zenodo 2025, doi: 10.5281/zenodo.16730030.