Dataset for: Decoding Protein Stabilization: Impact on Aggregation, Solubility, and Unfolding Mechanisms

This repository provides publicly available data files used in the study "Decoding Protein Stabilization: Impact on Aggregation, Solubility, and Unfolding Mechanisms", currently under submission. The dataset includes: Molecular dynamics (MD) analysis results: RMSD and B-factor calculations. Markov State Model (MSM) analysis: MSM reports, structural ensembles for different states, RMSD, and solvent accessibility analysis. AggreProt predictions for protein aggregation propensity. Biophysical characterization data. CalFitter datasets for thermodynamic fitting. PyMOL session files for structural visualization. Scripts used for data processing and analysis. These files support the results and conclusions presented in the manuscript by the same authors, with DOI: 10.1021/acs.jcim.5c00611