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

病毒的外壳由重复的蛋白质亚基组成，围绕着它们的遗传信息。许多病毒，包括小儿麻痹症、疱疹和流感，都有二十面体状的外壳。目前还不清楚这些外壳是如何从数百个相似的蛋白质亚基中自我组装的。这个问题的解决方案是重要的，因为它使我们能够更好地理解一般的生物现象，并提供了一个范例，纳米和中尺度的自组装系统，这将成为越来越重要的材料和制造。它也可能最终导致中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（亚拉巴马大学伯明翰分校）正在利用尖端的高性能计算和生物技术设计一个逼真的计算机“工具箱”，使生物学家能够在计算机屏幕上研究病毒外壳的组装，比类似的实验室工作更容易，更便宜。计算和生物化学方法的协同作用使我们对病毒组装和自组装系统的理解迅速发展。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).