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GPU-Accelerated Visualization of Protein Dynamics in Ribbon Mode

机译：功能区模式下GPU加速的蛋白质动力学可视化

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Proteins are biomolecules present in living organisms and essential for carrying out vital functions. Inherent to their functioning is folding into different spatial conformations, and to understand these processes, it is crucial to visually explore the structural changes. In recent years, significant advancements in experimental techniques and novel algorithms for post-processing of protein data have routinely revealed static and dynamic structures of increasing sizes. In turn, interactive visualization of the systems and their transitions became more challenging.rnTherefore, much research for the efficient display of protein dynamics has been done, with the focus being space filling models, but for the important class of abstract ribbon or cartoon representations, there exist only few methods for an efficient rendering. Yet, these models are of high interest to scientists, as they provide a compact and concise description of the structure elements along the protein main chain.rnIn this work, a method was developed to speed up ribbon and cartoon visualizations. Separating two phases in the calculation of geometry allows to offload computational work from the CPU to the GPU. The first phase consists of computing a smooth curve along the protein's main chain on the CPU. In the second phase, conducted independently by the GPU, vertices along that curve are moved to set up the final geometrical representation of the molecule.
机译：蛋白质是存在于活生物体中的生物分子，对于执行重要功能至关重要。它们功能的本质是折叠成不同的空间构象，并且要了解这些过程，从视觉上探索结构变化至关重要。近年来，用于蛋白质数据后处理的实验技术和新型算法的重大进步已常规地揭示了大小不断增加的静态和动态结构。反过来，系统及其转换的交互式可视化也变得更具挑战性。因此，为了有效显示蛋白质动力学，已经进行了很多研究，重点是空间填充模型，但是对于重要的抽象功能区或卡通表示形式，仅存在几种有效渲染的方法。然而，这些模型引起了科学家的极大兴趣，因为它们提供了沿蛋白质主链的结构元素的简洁明了的描述。在这项工作中，开发了一种方法来加速功能区和卡通的可视化。将几何计算的两个阶段分开可以将计算工作从CPU转移到GPU。第一阶段包括在CPU上沿着蛋白质主链计算一条平滑曲线。在第二阶段，由GPU独立进行操作，沿该曲线的顶点移动以建立分子的最终几何表示。

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