ITR: Efficient Calculation of Molecular Surfaces

就在几年前，用最好的软件对几百个原子的表面进行交互式渲染，使当时可用的硬件紧张。目前用于分子表面渲染的软件技术，在通常可用的图形工作站上，对最大的大分子进行高质量的交互渲染所需的性能略显不足。就性能而言，一些可用的最佳软件包在其应用程序范围内受到限制。现在是时候积极推动获得最好的软件性能和最好的覆盖范围了。该项目旨在通过将时间转换为空间，将点和三角形转换为更适合此任务的椭圆渲染元素，以及在所使用的算法中嵌入对显示分辨率的感知，从而对表面渲染算法进行重大改进。这个项目的贡献在于改进了对所涉及的参数之间权衡的理解。这一努力的更广泛的影响包括培养本科生在生物信息学工作中所需的跨学科技能，准备课程材料，这些材料应该对其他教授本科生和一年级研究生这种技能的人有价值，提高人们对分辨率考虑与计算几何中算法复杂性分析相互作用的重要性的普遍认识，越来越多地使用分子表面效果图来促进对分子之间相互作用的理解。

EF-0312612Bernstein, HerbertAbstractJust a few years ago, interactive rendering of the surfaces of several hundred atoms with the best available software strained the then-available hardware. Current software technology for the rendering of molecular surfaces is slightly short of the performance needed for high-quality interactive rendering of the largest macromolecules on commonly available graphics workstations. Some of the best available packages in terms of performance are limited in their range of applications. This is the time for an aggressive push to gain the best possible software performance and the best possible coverage. This project aims to provide a significant improvement in surface-rendering algorithms by trading time for space, by changing dots and triangles to elliptical rendering elements more appropriate to this task, and by embedding an awareness of display resolution in the algorithms used. The contribution of this project is in an improved understanding of the tradeoffs among the parameters involved. The broader impacts of this effort include training of undergraduate students in the cross-disciplinary skills required for work in Bioinformatics, preparing of curriculum materials that should be of value to others teaching undergraduates and first-year graduate students such skills, increasing general awareness of the importance of the interaction of resolution considerations with analysis of algorithmic complexity in computational geometry, and increasing use of molecular surface renderings to facilitate understanding of interactions among molecules.