ITR: Efficient Calculation of Molecular Surfaces

ITR：分子表面的高效计算

• 批准号: 0312612
• 负责人: Herbert Bernstein
• 金额: $ 14.74万
• 依托单位: Dowling College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-09-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0312612&HistoricalAwards=false
• 关键词: ITR; Efficient; Calculation; Molecular; Surfaces

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.

仅仅几年前，用最好的软件对几百个原子的表面进行交互式绘制，使当时可用的硬件不堪重负。 目前的软件技术渲染的分子表面是稍微短的性能需要高品质的交互式渲染的最大的大分子上常用的图形工作站。 在性能方面，一些最好的软件包在其应用范围内受到限制。 这是一个积极的推动，以获得最佳的软件性能和最佳的覆盖范围的时间。 这个项目的目的是提供一个显着的改进，在表面渲染算法的交易空间的时间，通过改变点和三角形的椭圆渲染元素更适合于这项任务，并通过嵌入显示分辨率的意识在使用的算法。 这个项目的贡献是在一个更好的理解所涉及的参数之间的权衡。 这一努力的更广泛的影响包括培训本科生在生物信息学工作所需的跨学科技能，编写对其他教授本科生和一年级研究生这种技能的人有价值的课程材料，提高对分辨率考虑因素与计算几何中算法复杂性分析的相互作用的重要性的普遍认识，以及越来越多地使用分子表面透视图来促进对分子间相互作用的理解。