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Prabal K. Maiti: „Structure and Dynamics of dendrimer and Dendrimer-DNA Complexation”
Indian Institute of Science, Bangalore

We give a comprehensive understanding of the structure of PAMAM dendrimers under various solvent conditions as a function of dendrimer generation. Our results are in excellent agreement with the available SANS (small angle neutron scattering) and SAXS (small angle X-ray scattering) data. Our simulation results in explicit water indicate that the interior of the dendrimer is quite open with internal cavities available for accommodating guest molecules. At neutral and low pH due to the protonation of primary and tertiary amine groups dendrimer acts as an excellent binding motifs for DNA. Fully atomistic simulations provide a detailed molecular level understanding of the structure, stability and dynamics of formation of the DNA and dendrimer complex. Complexation shows surprisingly strong sensitivity to the ssDNA sequence which is found to arise from a competition between enthalpic versus entropic rigidity of ssDNA.