Collaborative Research: Building an Experimentally Constrained Local Rules Based Simulaator of Virus Shell Assembly

病毒在其遗传信息周围有由重复的蛋白质亚单位组成的外壳。许多病毒，包括小儿麻痹症、疱疹和流感，都有二十面体形状的外壳。目前还不清楚这些壳是如何由数百个相似的蛋白质亚基自组装而成的。这个问题的解决很重要，因为它使我们能够更好地理解一般的生物现象，并为纳米和介观尺度的自组装系统提供了一个范例，这将在材料和制造中变得越来越重要。它还可能最终导致阻断外壳形成和干扰感染过程的机制。Berger博士(麻省理工学院)和Prevelige博士(大学位于伯明翰的阿拉巴马州大学)正在利用尖端的高性能计算和生物技术设计一种逼真的计算机“工具包”，使生物学家能够比同类实验室工作更容易、更便宜地在计算机屏幕上研究病毒壳组装。计算机和生物化学方法的协同作用保证了我们对病毒组装和自组装系统的理解在总体上取得了快速进展。这项工作得到了计算生物学活动(BIO)、计算数学计划(MPS)和多学科活动办公室(MPS)的支持。

Viruses have shells made of repeated protein subunits surrounding their genetic information. Many viruses, including polio, herpes, and influenza, have icosahedraloshaped shells. It is not understood how these shells self-assemble from hundreds of similar protein subunits. A resolution to this question is important because it allows us to better understand biological phenomena in general and provides a paradigm for nano- and meso-scale self- assembling systems which will become increasingly important in materials and manufacturing. It might also eventually result in mechanisms for interrupting shell formation and interfering with the infection process. Drs. Berger (MIT) and Prevelige (Univ. of Alabama at Birmingham) are using cutting edge high performance computing and biotechnology to design a realistic computer "toolkit" that will allow biologists to study virus shell assembly on a computer screen more easily and less expensively than comparable laboratory work. The synergy of computational and biochemical approaches promises rapid advances in our understanding of virus assembly and self-assembling systems in general. This work is supported by the Computational Biology Activity (BIO), the Computational Mathematics Program (MPS), and the Office of Multidisciplinary Activities (MPS).