Insulin-Mutagenesis-SQM-MD
Description
This dataset accompanies a computational and experimental study of insulin–insulin receptor interactions and mutation effects at the binding interface. It is organized into four sections. 01-Experiments contains the curated receptor-binding dataset used for validation, including the paper benchmark set and supporting experimental tables. 02-SQM-Validation contains the structural material used to validate the local SQM workflow, including the 11 MM/GB-optimized human insulin reference structures, same-residue controls, structural checks, and the B16D and B25L comparison tables. 03-Long-MD contains the long-timescale molecular-dynamics material for human insulin (HI) and the ArgB16 analogue. For each system, the deposited files include simulation input/topology material, three production replicates, processed coordinate/trajectory files, and per-replicate hydrogen-bond analysis data. 04-SQM-Prospective contains the prospective mutation scan at insulin positions A19, B16, B24, B25, and B26. It includes the manuscript-level energy tables, mutation index, and 2087 MM/GB-optimized mutant structures corresponding to the released calculations. Local interaction energies were evaluated with PM6-D3H4S/COSMO2 after local MM/GB optimization of mutant side chains. The archive also contains a manifest with SHA256 checksums for all deposited files. The data package is intended to support the experimental comparison, structural validation, long-MD analysis, and prospective mutation-screening results reported in the associated manuscript.
Files
Steps to reproduce
See Methods of the paper.