Shape and internal structure of dendrimers from distance-constraint molecular dynamics simulations

The solid-state shape, size, internal structure, and intermolecular packing of poly(benzyl ether) dendrimers have been characterized by distance-constraint molecular dynamics simulations. The distances used for the simulations were taken from the rotational-echo double resonance NMR measurements. In the simulation, a cluster of seven fifth-generation dendrimers was placed in a cubic box and subjected to 100 ps molecular dynamics simulation under periodic boundary conditions. The intra- and inter molecular distances and the density obtained from the simulation were in good agreement with experiments. The probability functions indicated a significant penetration of the surrounding dendrimers into the central of the cluster.

Shape and internal structure of dendrimers from distance-constraint molecular dynamics simulations Conference Paper