Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations.
Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations.
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DOI：
10.3390/ijms19113321
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发表时间：
2018-10-25
影响因子：
5.6
通讯作者：
Mulheran PA
中科院分区：
文献类型：
--
作者：
Liamas E;Kubiak-Ossowska K;Black RA;Thomas ORT;Zhang ZJ;Mulheran PA
用全原子分子动力学模拟方法研究了表面化学对纤维连接蛋白片段(FNIII8-10)吸附特性的影响。模型表面被构建成复制以甲基、羟基、胺和羧基为端基的自组装单分子膜。研究发现，FNIII8-10在带电表面上的吸附是快速、特异的，并且是由静电相互作用驱动的，锚定残基要么是极性不带电荷的，要么是与目标表面相反的电荷。在带电表面，水分子和离子的强结合层的存在阻碍了FNIII8-10的吸附。相反，非带电表面的吸附动力学是缓慢的和非特异性的，因为它们是由范德华相互作用驱动的，而且锚定残基是极性不带电的。由于其细胞结合区周围存在正电荷区域，FNIII8-10在吸附在带正电的表面时可用于后续的细胞结合，但当吸附在带负电的表面时则不能用于后续的细胞结合。在不带电荷的表面，纤维连接蛋白片段的细胞结合区的可用性没有明显区分，因为吸附的特异性要低得多。
The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8–10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayers terminated with methyl, hydroxyl, amine, and carboxyl moieties. It was found that adsorption of FNIII8–10 on charged surfaces is rapid, specific, and driven by electrostatic interactions, and that the anchoring residues are either polar uncharged or of opposing charge to that of the targeted surfaces. On charged surfaces the presence of a strongly bound layer of water molecules and ions hinders FNIII8–10 adsorption. In contrast, adsorption kinetics on uncharged surfaces are slow and non-specific, as they are driven by van der Waals interactions, and the anchoring residues are polar uncharged. Due to existence of a positively charged area around its cell-binding region, FNIII8–10 is available for subsequent cell binding when adsorbed on a positively charged surface, but not when adsorbed on a negatively charged surface. On uncharged surfaces, the availability of the fibronectin fragment’s cell-binding region is not clearly distinguished because adsorption is much less specific.
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DOI：
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发表时间：
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期刊：
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影响因子：
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影响因子：
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