Hello,

I'm conducting research on designing Gold nanoparticles (AuNPs) for targeted drug delivery using Density Functional Theory (DFT) computations. My objectives include:

1. Optimizing AuNP size, shape, and surface functionalization for enhanced drug loading and release.

2. Investigating AuNP-drug interactions and binding energies.

3. Exploring the effects of solvent, pH, and temperature on AuNP properties.

Could you provide guidance on:

1. Recommended DFT functionals and basis sets for AuNP simulations?

2. Effective methods for modeling surface functionalization and drug-AuNP interactions?

3. Validating computational results with experimental data?

4. Best practices for simulating AuNP behavior in biological environments?

Any advice, relevant literature, or suggestions for collaboration would be greatly appreciated.

Thank you.