Multi‐Scale Simulation of the Conformation and Dynamics of Dendrimeric Macromolecules

Abstract

AbstractIn this work, we propose simple physical models and simulation methodologies for the simulation of solution properties of dendrimer molecules. We employ a multi‐scale approach, in which the basic entities in the bead‐and‐connector models are first parameterized by comparison of the outcome from fully atomic molecular dynamics simulation with that of Monte Carlo calculations of the simple model. Employing experimental data of the radius of gyration for this parameterization, the calculated values of other properties, like the intrinsic viscosity and hydrodynamic radius are in good agreement with experimental data. The dynamics of our simple physical model can be studied by Brownian dynamics with hydrodynamic interaction. Thus one can make predictions for other dynamic properties of the dendrimer molecules, like NMR relaxation and rheology.