Studying biomolecular interactions is a crucial but challenging task. Due to their large scales, many biomolecular interactions are difficult to be simulated via all atom models. An effective approach to investigate the biomolecular interactions is highly demanded in many areas. Here we introduce a Structure Manipulation (StructureMan) program to operate the structures when studying the large-scale biomolecular interactions. This novel StructureMan tool provides comprehensive operations which can be utilized to study the interactions in various large biological systems. Combining with electrostatic calculation programs such as DelPhi and DelPhiForce, StructureMan was implemented to reveal the detailed electrostatic features in two large biological examples, the viral capsid and molecular motor-microtubule complexes. Applications on these two examples revealed interesting binding mechanisms in the viral capsid and molecular motor. Such applications demonstrated that the StructureMan can be widely used when studying the biomolecular interactions in large scale biological problems. This novel tool provides an alternative approach to efficiently study the biomolecular interactions, especially for large scale biology systems. The StructureMan tool is available at our website: http://compbio.utep.edu/static/downloads/script-for-munipulation2.zip.

研究生物分子相互作用是一项至关重要但具有挑战性的任务。由于它们的规模很大，因此很难通过所有原子模型来模拟许多生物分子相互作用。在许多领域，都迫切需要一种有效的方法来研究生物分子之间的相互作用。在这里，我们介绍了一种结构操纵（StructureMan）程序，用于在研究大规模生物分子相互作用时操作结构。这种新颖的StructureMan工具可提供全面的操作，可用于研究各种大型生物系统中的相互作用。结合静电计算程序（例如DelPhi和DelPhiForce），StructureMan得以实现，以揭示病毒衣壳和分子运动-微管复合物这两个大型生物学实例的详细静电特征。在这两个例子上的应用揭示了在病毒衣壳和分子运动中有趣的结合机制。这样的应用表明，在研究大规模生物学问题中的生物分子相互作用时，StructureMan可以广泛使用。这种新颖的工具为有效研究生物分子之间的相互作用提供了另一种方法，特别是对于大规模生物学系统。可在我们的网站上使用StructureMan工具：http://compbio.utep.edu/static/downloads/script-for-munipulation2.zip。