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- W2085667054 abstract "In this work, we report results from fully atomistic molecular dynamics simulations regarding the associative behavior of a third-generation poly(amidoamine) dendrimer with ibuprofen, a weakly acidic nonsteroidal anti-inflammatory drug, in aqueous solutions and at different pH conditions. Employing a combined static and dynamic approach, we describe the specifics of the complexation/encapsulation of the drug within the dendritic structure. In addition, information regarding the dynamic behavior is provided for the self- and the collective motion of the drug molecules. The detail afforded by the present molecular-level description of the relevant associative mechanisms (i.e., electrostatic complexation, hydrogen-bonding), provides a deeper insight for the interpretation of recent experimental findings regarding the behavior of dendrimer/ibuprofen systems in an aqueous environment." @default.
- W2085667054 created "2016-06-24" @default.
- W2085667054 creator A5057339875 @default.
- W2085667054 creator A5067295179 @default.
- W2085667054 date "2009-07-09" @default.
- W2085667054 modified "2023-10-17" @default.
- W2085667054 title "Association of a Weakly Acidic Anti-Inflammatory Drug (Ibuprofen) with a Poly(Amidoamine) Dendrimer as Studied by Molecular Dynamics Simulations" @default.
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- W2085667054 doi "https://doi.org/10.1021/jp9039176" @default.
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