# Charged dendrimers revisited: Effective charge and surface potential of dendritic polyglycerol sulfate

## TL;DR

This study combines multi-scale simulations and experiments to analyze the electrostatic properties of charged dendrimers, specifically dendritic polyglycerol sulfate, revealing effective charges and surface potentials that are significantly lower than bare charges.

## Contribution

The paper introduces a new mesoscale Hamiltonian for dPGS and systematically links simulation results with experimental measurements of surface potential.

## Key findings

- Effective charges are up to ten times smaller than bare charges.
- Surface potentials from simulations agree well with electrophoretic experiments.
- Charge renormalization and weak saturation are confirmed for high-generation dendrimers.

## Abstract

We investigate key electrostatic features of charged dendrimers at hand of the biomedically important dendritic polyglycerol sulfate (dPGS) macromolecule using multi-scale computer simulations and Zetasizer experiments. In our simulation study, we first develop an effective mesoscale Hamiltonian specific to dPGS based on input from all-atom, explicit-water simulations of dPGS of low generation. Employing this in coarse-grained, implicit-solvent/explicit-salt Langevin dynamics simulations, we then study dPGS structural and electrostatic properties up to the sixth generation. By systematically mapping then the calculated electrostatic potential onto the Debye-H\"uckel form -- that serves as a basic defining equation for the effective charge -- we determine well-defined effective net charges and corresponding radii, surface charge densities, and surface potentials of dPGS. The latter are found to be up to one order of magnitude smaller than the bare values and consistent with previously derived theories on charge renormalization and weak saturation for high dendrimer generations (charges). Finally, we find that the surface potential of the dendrimers estimated from the simulations compare very well with our new electrophoretic experiments.