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，包括脊髓灰质炎病毒、疱疹病毒和流感病毒，都有二十面体的外壳。目前尚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。解决这个问题是很重要的，因为它使我们能够更好地理解一般的生物现象，并为纳米和中尺度自组装系统提供了一个范例，这将在材料和制造业中变得越来越重要。它也可能最终导致中断外壳形成和干扰感染过程的机制。Drs。Berger（麻省理工学院）和Prevelige（伯明翰阿拉巴马大学）正在使用尖端的高性能计算和生物技术设计一个现实的计算机“工具包”，使生物学家能够在计算机屏幕上研究病毒外壳组装，比同类实验室工作更容易，成本更低。计算和生化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的快速进步。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).