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网格模型揭示了拥挤剂对多肽链纤维化动力学的双重影响。

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models.

机构信息

Institute for Computational Science and Technology, SBI Building, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam.

出版信息

J Chem Phys. 2013 May 14;138(18):185101. doi: 10.1063/1.4804299.

Abstract

We have developed the lattice model for describing polypeptide chains in the presence of crowders. The influence of crowding confinement on the fibrillation kinetics of polypeptide chains is studied using this model. We observed the non-trivial behavior of the fibril formation time τfib that it decreases with the concentration of crowders if crowder sizes are large enough, but the growth is observed for crowders of small sizes. This allows us to explain the recent experimental observation on the dual effect of crowding particles on fibril growth of proteins that for a fixed crowder concentration the fibrillation kinetics is fastest at intermediate values of total surface of crowders. It becomes slow at either small or large coverages of cosolutes. It is shown that due to competition between the energetics and entropic effects, the dependence of τfib on the size of confined space is described by a parabolic function.

摘要

我们开发了一种格子模型来描述存在拥挤物时的多肽链。使用这个模型研究了拥挤限制对多肽链原纤维形成动力学的影响。我们观察到原纤维形成时间τfib的非平凡行为,如果拥挤物的尺寸足够大,它会随着拥挤物浓度的增加而减小,但对于小尺寸的拥挤物,生长是观察到的。这使得我们能够解释最近关于拥挤粒子对蛋白质原纤维生长的双重影响的实验观察,即在固定的拥挤物浓度下,在拥挤物总表面积的中间值处,原纤维生长动力学最快。在较小或较大的共溶剂覆盖时,它变得缓慢。结果表明,由于能量学和熵学效应之间的竞争,τfib 对受限空间大小的依赖性由抛物线函数描述。

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