The structure and diffusion behavior of the neutral and charged first-generation polyamidoamine (PAMAM-G1) dendrimer and its β-cyclodextrin (β-CD) conjugate in aqueous solutions were studied by molecular dynamics (MD) simulations. Diffusion coefficients were obtained from mean square displacement data, considering 500-ps intervals of normal diffusive regime within three simulation runs. Calculated diffusion coefficients were compared with experimental values obtained from diffusion ordered spectroscopy (DOSY) experiments for both neutral and charged dendrimer and conjugate structures. Our results show good agreement between calculated and experimental results, accounting for the reliability of our MD simulations.
Áreas temáticas de ASJC Scopus
- Química (todo)