Replication Data for: Photoinduced Decarboxylation in Fluorescent Proteins: Charge-Transfer States and Structure-Function Relationship

This dataset forms the foundation of the publication associated with it titled: "Photoinduced Decarboxylation in Fluorescent Proteins: Charge-Transfer States and Structure-Function Relationship". In this study, the photoinduced decarboxylation of acidic amino acids near the chromophore of fluorescent proteins was investigated using computational methods on six variants to gain a deeper understanding of the reaction mechanism. This dataset provides all necessary files to replicate and validate the research. It includes: classical molecular dynamics parameter files, initial and optimized system structures, trajectory of 100 snapshots from QM/MM MD simulations of PA-GFP, and QM region coordinates with their corresponding embedding potentials.