Background: Numerous theoretical studies have been performed to iteratively optimize the physicochemical
properties such as dendrimer size and surface constituents in solution, as well as their molecular recognition
properties for drugs, lipid membranes, nucleic acids and proteins, etc. Molecular modeling approaches such
as docking and molecular dynamic (MD) simulations have supported experimental efforts by providing important
insights into the structural properties of dendrimers in solution and possible binding properties of drugs at the
Method: We review the utilization of molecular modelling tools to obtain insight into the study and design of
dendrimers, with particular importance placed on the improvement of binding properties of dendrimers for their
use as drug nanocarriers and to increase the water solubility properties and drug delivery.
Results: The modeling studies discussed in this review have provided substantial insight into the physicochemical
properties of dendrimers in solution, including solvent pH and counterion distribution, at the atomic level, as well
as the elucidation of some of the key interactions in solution of unmodified and modified dendrimers with some
drugs of pharmaceutics interest and biological systems such as nucleic acids, proteins and lipid membranes.
Conclusion: the described studies illustrate that whether simulations will be run at the all-atom or coarse-grained
level, physicochemical conditions such as the type of force field, the treatment of electrostatics effects, counterion
distribution, protonation state of dendrimers, and dendrimer concentrations which have been probed to play a
crucial role in the structural behavior and binding properties must be prudently incorporated in the simulations.