Multiscale Molecular Simulations Applied to Nucleic Acid-Dendrimer Interactions Studies

Abstract

As shown in the present review, molecular dynamics simulations can contribute by studying at theoretical level dendrimer-nucleic acid complexes at different conditions, such as pH or ionic strength. Therefore, different cell conditions such as the stay at the cytoplasm and the transit towards endosomes can be addressed. The influence of different terminal groups of dendrimers to DNA/RNA binding can also be evaluated using molecular simulations and especially, by using free energy methods, which aim to determine affinity of dendrimers for nucleic acids. The development of a library of terminal groups for dendrimers may represent a significant contribution to the design of new dendrimers. In this regard, protein-DNA interactions of structure databases have been analyzed as a way to identify suitable residues that can be incorporated as terminal groups of dendrimers. In summary, computational chemistry and biology tools will aim the design of new dendrimers for different kinds of cargo molecules.