Modelling the self-assembly of virus capsids
Modelling the self-assembly of virus capsids
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DOI：
10.1088/0953-8984/22/10/104101
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发表时间：
2010-03-17
影响因子：
2.7
通讯作者：
Doye, Jonathan P. K.
中科院分区：
文献类型：
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作者：
Johnston, Iain G.;Louis, Ard A.;Doye, Jonathan P. K.
我们使用计算机模拟来研究一个模型，该模型首先由Wales （2005 Phil）提出。反式。r . Soc。（A 363 357），用于简单二十面体病毒衣壳结构的可逆和单分散自组装。作为热力学和几何因素的函数，装配的成功和效率可以定性地与装配系统的势能景观结构有关。尽管该模型是非常粗粒度的，但它也表现出一些在实验中观察到的特征，如s形装配动力学、衣壳形成中的滞后和许多动力学陷阱。我们还研究了大分子拥挤对装配动力学的影响。在非拥挤装配的最佳条件下，拥挤剂通常会降低衣壳产量，但在远离最佳参数的情况下，拥挤剂可能会增加产量。最后，我们将模型推广到更大的三角化数T = 3，并观察到装配动力学比原来的T = 1模型更复杂。
We use computer simulations to study a model, first proposed by Wales (2005 Phil. Trans. R. Soc. A 363 357), for the reversible and monodisperse self-assembly of simple icosahedral virus capsid structures. The success and efficiency of assembly as a function of thermodynamic and geometric factors can be qualitatively related to the potential energy landscape structure of the assembling system. Even though the model is strongly coarse-grained, it exhibits a number of features also observed in experiments, such as sigmoidal assembly dynamics, hysteresis in capsid formation and numerous kinetic traps. We also investigate the effect of macromolecular crowding on the assembly dynamics. Crowding agents generally reduce capsid yields at optimal conditions for non-crowded assembly, but may increase yields for parameter regimes away from the optimum. Finally, we generalize the model to a larger triangulation number T = 3, and observe assembly dynamics more complex than that seen for the original T = 1 model.