用UnityMol-APBS实现生物分子静电场的虚拟现实可视化
Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS
摘要：
虚拟现实是一种强大的工具，能够让用户沉浸在完全外部的环境中。这种浸入在可视化和分析小有机分子、分子无机复合物和生物分子系统（如氧化还原蛋白质和酶）之间的相互作用时特别有用。在生物医学界分析这种相互作用的常用工具是APBS软件，该软件被开发用于求解大型生物分子组合的连续静电方程。在生物医学界中存在使用APBS的许多应用，包括分析蛋白质与配体相互作用，并且APBS在整个生物医学界中得到广泛采用。目前，完整APBS工具集的典型使用是通过命令行完成的，然后使用各种二维外部分子可视化软件进行可视化。这个过程有固有的局限性：使用二维界面的三维对象的可视化掩盖了深度分量内的重要信息。在此，我们开发了一个单一的应用程序，UnityMol-APBS，它提供了双重体验，用户可以利用APBS工具集的全部范围，而不使用命令行界面，通过使用简单的\ac{GUI}，无论是标准的桌面或沉浸式虚拟现实体验。
英文摘要：
Virtual reality is a powerful tool with the ability to immerse a user within a completely external environment. This immersion is particularly useful when visualizing and analyzing interactions between small organic molecules, molecular inorganic complexes, and biomolecular systems such as redox proteins and enzymes. A common tool used in the biomedical community to analyze such interactions is the APBS software, which was developed to solve the equations of continuum electrostatics for large biomolecular assemblages. Numerous applications exist for using APBS in the biomedical community including analysis of protein ligand interactions and APBS has enjoyed widespread adoption throughout the biomedical community. Currently, typical use of the full APBS toolset is completed via the command line followed by visualization using a variety of two-dimensional external molecular visualization software. This process has inherent limitations: visualization of three-dimensional objects using a two-dimensional interface masks important information within the depth component. Herein, we have developed a single application, UnityMol-APBS, that provides a dual experience where users can utilize the full range of the APBS toolset, without the use of a command line interface, by use of a simple \ac{GUI} for either a standard desktop or immersive virtual reality experience.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
