Interactive docking enables the user to guide and control the docking of two biomolecules into a binding pose. It is of particular use when the binding site is known and is thought to be applicable to structure-based drug design (SBDD) and educating students about biomolecular interactions. For SBDD, it enables expertise and intuition to be brought to bear in the drug design process. In education, it can teach students about the most basic level of biomolecular function. Here, we introduce DockIT for virtual reality (VR) that uses a VR headset and hand-held controllers. Using the method of linear response on explicit solvent molecular dynamics simulations, DockIT can model both global and local conformational changes within the receptor due to forces of interaction with the ligand. It has real-time flexible molecular surface rendering and can show the real-time formation and breaking of hydrogen bonds, both between the ligand and receptor and within the receptor itself as it smoothly changes conformation.

中文翻译：

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使用 DockIT 在虚拟现实中进行交互式柔性受体分子对接

交互式对接使用户能够引导和控制两个生物分子对接成一个结合姿势。当结合位点已知并且被认为适用于基于结构的药物设计 (SBDD) 和对学生进行生物分子相互作用教育时，它特别有用。对于 SBDD，它使专业知识和直觉能够在药物设计过程中发挥作用。在教育上，它可以教给学生最基本的生物分子功能。在这里，我们介绍使用 VR 耳机和手持控制器的虚拟现实 (VR) 的 DockIT。使用显式溶剂分子动力学模拟的线性响应方法，DockIT 可以模拟由于与配体相互作用力而导致的受体内的全局和局部构象变化。