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- W2068272967 abstract "We have performed 0.5-μs-long molecular dynamics (MD) simulations of 0%, 50%, and 100% acetylated third- (G3) and fifth-generation (G5) polyamidoamine (PAMAM) dendrimers in dipalmitoylphosphatidylcholine (DPPC) bilayers with explicit water using the coarse-grained (CG) model developed by Marrink et al. (J. Phys. Chem. B 2004, 108, 750−760), but with long-range electrostatic interactions included. Radii of gyration of the CG G5 dendrimers are 1.99−2.32 nm, close to those measured in the experiments by Prosa et al. (J. Polym. Sci. 1997, 35, 2913−2924) and atomistic simulations by Lee et al. (J. Phys. Chem. B 2006, 110, 4014−4019). Starting with the dendrimer initially positioned near the bilayer, we find that positively charged un-acetylated G3 and 50%-acetylated and un-acetylated G5 dendrimers insert themselves into the bilayer, and only un-acetylated G5 dendrimer induces hole formation at 310 K, but not at 277 K, which agrees qualitatively with experimental observations of Hong et al. (Bioconj. Chem. 2004, 15, 774−782) and Mecke et al. (Langmuir 2005, 21, 10348−10354). At higher salt concentration (∼500 mM NaCl), un-acetylated G5 dendrimer does not insert into the bilayer. The results suggest that with inclusion of long-range electrostatic interactions into coarse-grained models, realistic MD simulation of membrane-disrupting effects of nanoparticles at the microsecond time scale is now possible." @default.
- W2068272967 created "2016-06-24" @default.
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- W2068272967 date "2006-08-31" @default.
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- W2068272967 title "Molecular Dynamics Simulations of PAMAM Dendrimer-Induced Pore Formation in DPPC Bilayers with a Coarse-Grained Model" @default.
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- W2068272967 doi "https://doi.org/10.1021/jp0630830" @default.
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