Dendrimers and hyperbranched polymers represent a novel class of structurally controlled macromolecules derived from a branches-upon-branches structural motif. Polyfunctional character of dendrimer allows varied response to environment and promise as selective sensors, carrier for drugs, and encapsulation of toxic chemicals and metals.. We are developing simulation infrastructure (force field and algorithms) to study the structure and dynamics and properties of dendrimers at the nanoscale and microscale regimes.

Cu++ (yellow spheres) binding to generation 6 dendrimer molecules.

Proton (white sphere) binding to generation 4 dendrimer molecules