Diffusion coefficients of first-generation polyamidoamine dendrimer and its β-cyclodextrin conjugate in aqueous solution by means of molecular dynamics simulations

Luis F. Barraza, Joel B. Alderete, Verónica A. Jimenez, José A. Gavín

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)29-35
Número de páginas7
PublicaciónMonatshefte fur Chemie
Volumen143
N.º1
DOI
EstadoPublicada - ene 2012

Áreas temáticas de ASJC Scopus

  • Química (todo)

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