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• W2278906485 startingPage "920" @default.
• W2278906485 abstract "Highly branched polymers such as polyamidoamine (PAMAM) dendrimers are promising macromolecules in the realm of nanobiotechnology due to their high surface coverage of tunable functional groups. Modeling efforts of PAMAM can provide structural and morphological properties, but the inclusion of solvents and the exponential growth of atoms with generations make atomistic simulations computationally expensive. We apply an implicit solvent coarse-grained model, called the Dry Martini force field, to PAMAM dendrimers. The reduced number of particles and the absence of a solvent allow the capture of longer spatiotemporal scales. This study characterizes PAMAM dendrimers of generations one through seven in acidic, neutral, and basic pH environments. Comparison with existing literature, both experimental and theoretical, is done using measurements of the radius of gyration, moment of inertia, radial distributions, and scaling exponents. Additionally, ion coordination distributions are studied to provide insight into the effects of interior and exterior protonation on counter ions. This model serves as a starting point for future designs of larger functionalized dendrimers." @default.
• W2278906485 created "2016-06-24" @default.
• W2278906485 creator A5069205045 @default.
• W2278906485 creator A5075457888 @default.
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• W2278906485 date "2015-12-17" @default.
• W2278906485 modified "2023-10-05" @default.
• W2278906485 title "Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and pH" @default.
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• W2278906485 doi "https://doi.org/10.1002/jcc.24277" @default.
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• W2278906485 hasPublicationYear "2015" @default.
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