Amaro Rommie E, Li Wilfred W
Department of Pharmaceutical Sciences, University of California, Irvine, CA, USA.
Methods Mol Biol. 2012;819:575-94. doi: 10.1007/978-1-61779-465-0_34.
Computational simulation of pandemic diseases provides important insight into many disease features that may benefit public health. This is especially true for the influenza virus, a continuing global pandemic threat. Molecular or atomic-level investigation of influenza has predominantly focused on the two major virus glycoproteins, neuraminidase (NA) and hemagglutinin (HA). In this chapter, we walk the readers through major considerations for studying pandemic influenza glycoproteins, from choosing the most useful choice of system(s) to avoiding common pitfalls in experimental design and execution. While a brief discussion of several potential simulation and docking techniques is presented, we emphasize molecular dynamics (MD) and Brownian dynamics (BD) simulation techniques and molecular docking, within the context of biologically outstanding questions in influenza research.
大流行疾病的计算模拟为许多可能有益于公共卫生的疾病特征提供了重要见解。对于流感病毒而言尤其如此，它一直是全球大流行的威胁。对流感的分子或原子水平研究主要集中在两种主要的病毒糖蛋白，即神经氨酸酶（NA）和血凝素（HA）上。在本章中，我们将引导读者了解研究大流行性流感糖蛋白的主要注意事项，从选择最有用的系统到避免实验设计和执行中的常见陷阱。虽然简要讨论了几种潜在的模拟和对接技术，但我们在流感研究中生物学突出问题的背景下，强调分子动力学（MD）和布朗动力学（BD）模拟技术以及分子对接。
