Supporting Data for: Decoupling Electronic and Dynamical Contributions in MAQ-Functionalized Silver Nanoparticle Fluorescent Sensors: A Combined DFT and MD Study

This dataset contains density functional theory (DFT) calculations, molecular dynamics (MD) simulation files, optimized molecular structures, simulation input files, force-field parameters, analysis scripts, and processed numerical data associated with the manuscript "Decoupling Electronic and Dynamical Contributions in MAQ-Functionalized Silver Nanoparticle Fluorescent Sensors: A Combined DFT and MD Study". The repository includes Gaussian input/output files, optimized structures, NAMD configuration files, CHARMM parameter files, trajectory analysis scripts, and numerical datasets used to generate the figures presented in the manuscript.