Dendrimers with redox core have application in nanoscale devices like artificial receptors, electrical switching due to their electron accepting, electron donating, shifting and storing capability. Structure activity relationships have shown to control the redox processes in dendrimers. In this study we have used rigid G2-benzyl ether dendrimers to represent hydrophobic interior of protein and reduced Iron-sulfur redox (Fe4S4-2) cluster at their core. We perform MD simulations to monitor the influence of different surface groups on the structure of the dendrimers, in solvents of different polarity. We found that surface groups and solvent interactions change the folding pathway and dynamics of the equilibrium conformation due to the steric hindrance. Moreover, the symmetry and position of the core is significantly affected by the polarity of the solvent used. Also a change in solvent accessibility of the core is is more prominently observed in non-polar solvents.

Structure of redox active core dendrimers in polar and non-polar solvents

243rd National Meeting (2012)

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