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arXiv 1406.2891physics.bio-phcond-mat.softq-bio.BM
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蛋白质在聚合物包覆纳米颗粒上吸附的动态密度泛函理论

Dynamic density functional theory of protein adsorption on polymer-coated nanoparticles

Stefano Angioletti-Uberti, Matthias Ballauff, Joachim Dzubiella

摘要:

基于动态密度泛函理论(DDFT),提出了一个描述球形蛋白质在荷电核壳微凝胶颗粒上吸附动力学的理论模型。该模型建立在蛋白质吸附热力学的先前描述[Yigit \textit{et al},Langmuir 28(2012)]的基础上,其显示出很好地解释了结合等温线的可用量热实验数据。在实践中,一个空间依赖的自由能功能,包括相同的物理相互作用的建立,并用于研究通过广义扩散方程的动力学。为了测试这个模型,我们将其应用到溶菌酶吸附在PNIPAM包覆的纳米粒子的案例研究,并表明DDFT内获得的动力学是一致的,从实验中推断。我们还进行了系统的研究,在我们的模型中的各种参数的影响,并调查作为蛋白质的价和疏水吸附能,以及它们的浓度和纳米粒子的函数的加载动力学。虽然我们集中在这里的情况下,吸附为一个单一的蛋白质类型,该模型的一般性允许研究多组分系统,提供了一个可靠的工具,为未来的研究竞争和合作的吸附效应经常遇到的蛋白质吸附实验。

英文摘要:

We present a theoretical model for the description of the adsorption kinetics of globular proteins onto charged core-shell microgel particles based on Dynamic Density Functional Theory (DDFT). This model builds on a previous description of protein adsorption thermodynamics [Yigit \textit{et al}, Langmuir 28 (2012)], shown to well interpret the available calorimetric experimental data of binding isotherms. In practice, a spatially-dependent free-energy functional including the same physical interactions is built, and used to study the kinetics via a generalised diffusion equation. To test this model, we apply it to the case study of Lysozyme adsorption on PNIPAM coated nanoparticles, and show that the dynamics obtained within DDFT is consistent with that extrapolated from experiments. We also perform a systematic study of the effect of various parameters in our model, and investigate the loading dynamics as a function of proteins' valence and hydrophobic adsorption energy, as well as their concentration and that of the nanoparticles. Although we concentrated here on the case of adsorption for a single protein type, the model's generality allows to study multi-component system, providing a reliable instrument for future studies of competitive and cooperative adsorption effects often encountered in protein adsorption experiments.

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