Computational Tools for Protein Crystallization and Structural Analysis

晶体结构的解决方案和深入的结构分析在目前合理的基于抗体的疫苗设计中发挥着关键作用。然而，许多重要靶点的结构，如病毒表面蛋白，已被证明是非常困难的，使用传统的方法，如蛋白质结晶和NMR确定。这对基于结构的疫苗设计工作提出了重大障碍，该工作严重依赖于高质量原子级结构信息的可用性。允许在不同结构细节水平上对蛋白质进行建模和模拟的计算工具可以为更适合于结晶的蛋白质的分子设计提供合理的基础，从而使原子水平的表征成为可能。此外，一旦确定了特定目标的结构，计算工具还可以帮助进行结构分析，以帮助提取有生物学意义的数据并指导新的实验工作。在这里，我们开发和利用计算工具，以协助蛋白质结晶和结构分析。

The solution of crystal structures and in-depth structural analysis play a pivotal role in current efforts for rational antibody-based vaccine design. However, the structures for many important targets, such as viral surface proteins, haven proven extremely difficult to determine using traditional methods such as protein crystallization and NMR. This presents a significant obstacle to structure-based vaccine design efforts, which rely heavily on the availability of high-quality atomic-level structural information. Computational tools that allow modeling and simulation of proteins at different levels of structural detail can provide a rational basis for the molecular design of proteins more suitable for crystallization, thus enabling atomic-level characterization of otherwise evasive targets. Moreover, once the structure of a particular target is determined, computational tools can also assist in structural analysis, to help extract biologically meaningful data and to guide new experimental efforts. Here we develop and utilize computational tools to assist in protein crystallization and structural analysis.