Unraveling the Unfolding Mechanism of Pseudoazurin: Insights into Stabilizing Cupredoxin Fold as a Common Domain of Cu-Containing Proteins

This dataset includes molecular dynamics (MD) simulation trajectories and experimental data used in the title named study. The MD trajectories cover simulations of pseudoazurin under various conditions: apo (pH 2, pH 3, pH 7), holo (pH 2, pH 3, pH 7), and explicit water simulations of holo at pH 7. Additionally, the dataset contains raw experimental data, including small-angle neutron scattering (SANS) curves, visible (Vis) absorption spectra, and circular dichroism (CD) spectra. This comprehensive dataset supports the investigation of unfolding mechanism of Pseudoazurin.