期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 112, 期 31, 页码 9346-9353出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp8013783
关键词
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资金
- NIBIB NIH HHS [R01 EB005028-04, R01-EB005028, R01 EB005028-03, R01 EB005028-05, R01 EB005028-01A2, R01 EB005028, R01 EB005028-02] Funding Source: Medline
- NIGMS NIH HHS [T32 GM008270-20, T32 GM008270] Funding Source: Medline
The molecular structures and enthalpy release of poly(amidoamine) (PAMAM) dendrimers binding to 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayers were explored through atomistic molecular dynamics. Three PAMAM dendrimer terminations were examined: protonated primary amine, neutral acetamide, and deprotonated carboxylic acid. Fluid and gel lipid phases were examined to extract the effects of lipid tail mobility on the binding of generation-3 dendrimers, which are directly relevant to the nanoparticle interactions involving lipid rafts, endocytosis, lipid removal, and/or membrane pores. Upon binding to gel phase lipids, dendrimers remained spherical, had a constant radius of gyration, and approximately one-quarter of the terminal groups were in close proximity to the lipids. In contrast, upon binding to fluid phase bilayers, dendrimers flattened out with a large increase in their asphericity and radii of gyration. Although over twice as many dendrimer-lipid contacts were formed on fluid versus gel phase lipids, the dendrimer-lipid interaction energy was only 20% stronger. The greatest enthalpy release upon binding was between the charged dendrimers and the lipid bilayer. However, the stronger binding to fluid versus gel phase lipids was driven by the hydrophobic interactions between the inner dendrimer and lipid tails.
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