Procedure to construct a multi-scale coarse-grained model of DNA-coated colloids from experimental data
Procedure to construct a multi-scale coarse-grained model of DNA-coated colloids from experimental data
复制标题
根据实验数据构建 DNA 包被胶体的多尺度粗粒度模型的程序
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
D. Frenkel
中科院分区：
文献类型：
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作者：
Bianca M. Mladek;Julia Fornleitner;Francisco J. Martinez;Alexandre Dawid;D. Frenkel
我们提出了一个定量的，多尺度的DNA涂层胶体的粗粒度模型。该模型的参数是可转移的，完全基于实验数据。作为测试案例，我们将重点放在纳米级胶体上，这些胶体携带的单链DNA长度与胶体的大小相当。我们表明，在这种情况下，假设胶体对相互作用的成对可加性的常见理论方法导致对dna接枝胶体相行为的定量甚至有时甚至定性预测错误。与实验数据相比，我们发现我们的粗粒度模型正确地预测了形成固体的平衡结构和熔化温度。由于单链DNA持续长度的实验信息有限，在空间量的预测中存在一定的定量差异。随着更好的实验数据的可用性，目前的方法为合理设计dna功能化的构建块提供了一条途径，这些构建块可以自组装成复杂的三维结构。
We present a quantitative, multi-scale coarse-grained model of DNA coated colloids. The parameters of this model are transferable and are solely based on experimental data. As a test case, we focus on nano-sized colloids carrying single-stranded DNA of length comparable to the colloids' size. We show that in this regime, the common theoretical approach of assuming pairwise additivity of the colloidal pair interactions leads to quantitatively and sometimes even qualitatively wrong predictions of the phase behaviour of DNA-grafted colloids. Compared to experimental data, we find that our coarse-grained model correctly predicts the equilibrium structure and melting temperature of the formed solids. Due to limited experimental information on the persistence length of single-stranded DNA, some quantitative discrepancies are found in the prediction of spatial quantities. With the availability of better experimental data, the present approach provides a path for the rational design of DNA-functionalised building blocks that can self-assemble into complex, three-dimensional structures.
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