Gold Nanoparticle–Based Systems for Targeting the Ara h2 Allergen: A Molecular Modeling Approach

This repository contains molecular dynamics simulation data associated with the study investigating the interactions of Ara h2 with IgE, and functionalized gold nanoparticle receptors in NaCl and PBS buffer systems.

The deposited files include:

Representative PDB structure.

AMBER topology (.prmtop/.parm7) and restart (.rst7) files

Analysis datasets for RMSD, RMSF, Rg, SASA, hydrogen bonding, secondary structure, water shell analysis, and interaction energy calculations.

Molecular dynamics simulations were performed using the AMBER simulation package. Analysis datasets included in this repository were used to generate the figures and conclusions reported in the manuscript.

Due to storage limitations associated with large molecular dynamics trajectory files, full raw production trajectories are not included in this repository but are available from the corresponding author upon reasonable request.

No restrictions apply to data availability.