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Minimal Design Principles for Icosahedral Virus Capsids
ACS Nano ( IF 15.8 ) Pub Date : 2021-09-07 , DOI: 10.1021/acsnano.1c04952
Manuel Martín-Bravo 1 , Jose M Gomez Llorente 1 , Javier Hernández-Rojas 1 , David J Wales 2
Affiliation  

The geometrical structures of single- and multiple-shell icosahedral virus capsids are reproduced as the targets that minimize the cost corresponding to relatively simple design functions. Capsid subunits are first identified as building blocks at a given coarse-grained scale and then represented in these functions as point particles located on an appropriate number of concentric spherical surfaces. Minimal design cost is assigned to optimal spherical packings of the particles. The cost functions are inspired by the packings favored for the Thomson problem, which minimize the electrostatic potential energy between identical charged particles. In some cases, icosahedral symmetry constraints are incorporated as external fields acting on the particles. The simplest cost functions can be obtained by separating particles in disjoint nonequivalent sets with distinct interactions, or by introducing interacting holes (the absence of particles). These functions can be adapted to reproduce any capsid structure found in real viruses. Structures absent in Nature require significantly more complex designs. Measures of information content and complexity are assigned to both the cost functions and the capsid geometries. In terms of these measures, icosahedral structures and the corresponding cost functions are the simplest solutions.

中文翻译:

二十面体病毒衣壳的最小设计原则

单壳和多壳二十面体病毒衣壳的几何结构被复制为目标,使与相对简单的设计功能相对应的成本最小化。衣壳亚基首先被确定为给定粗粒度尺度的构建块,然后在这些函数中表示为位于适当数量的同心球形表面上的点粒子。将最小的设计成本分配给粒子的最佳球形填充。成本函数的灵感来自于 Thomson 问题所青睐的填料,它使相同带电粒子之间的静电势能最小化。在某些情况下,二十面体对称约束被合并为作用在粒子上的外部场。最简单的成本函数可以通过分离具有不同相互作用的不相交的非等价集合中的粒子,或通过引入相互作用的空穴(不存在粒子)来获得。这些功能可以适应复制真实病毒中发现的任何衣壳结构。自然中不存在的结构需要更复杂的设计。信息内容和复杂性的度量被分配给成本函数和衣壳几何形状。就这些措施而言,二十面体结构和相应的成本函数是最简单的解决方案。信息内容和复杂性的度量被分配给成本函数和衣壳几何形状。就这些措施而言,二十面体结构和相应的成本函数是最简单的解决方案。信息内容和复杂性的度量被分配给成本函数和衣壳几何形状。就这些措施而言,二十面体结构和相应的成本函数是最简单的解决方案。
更新日期:2021-09-28
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