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- W2072220753 abstract "Third-generation (G3) poly(amidoamine) (PAMAM) dendrimers are simulated approaching 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayers with fully atomistic molecular dynamics, which enables the calculation of a free energy profile along the approach coordinate. Three different dendrimer terminations are examined: protonated primary amine, uncharged acetamide, and deprotonated carboxylic acid. As the dendrimer and lipids become closer, their attractive force increases (up to 240 pN) and the dendrimer becomes deformed as it interacts with the lipids. The total energy release upon binding of a G3−NH3+, G3−Ac, or G3−COO− dendrimer to a DMPC bilayer is, respectively, 36, 26, or 47 kcal/mol or, equivalently, 5.2, 3.2, or 4.7 × 10−3 kcal/g. These results are analyzed in terms of the dendrimers’ size, shape, and atomic distributions as well as proximity of individual lipid molecules and particular lipid atoms to the dendrimer. For example, an area of 9.6, 8.2, or 7.9 nm2 is covered on the bilayer for the G3−NH3+, G3−Ac, or G3−COO− dendrimers, respectively, while interacting strongly with 18−13 individual lipid molecules." @default.
- W2072220753 created "2016-06-24" @default.
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- W2072220753 date "2008-07-12" @default.
- W2072220753 modified "2023-09-27" @default.
- W2072220753 title "Poly(amidoamine) Dendrimers on Lipid Bilayers I: Free Energy and Conformation of Binding" @default.
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- W2072220753 doi "https://doi.org/10.1021/jp801377a" @default.
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