Workshop on Algorithms for Macromolecular Modeling, September 30,-October 2, 1994

大分子建模算法研讨会，1994 年 9 月 30 日至 10 月 2 日

• 批准号: 9412473
• 负责人: Benedict Leimkuhler
• 金额: $ 0.45万
• 依托单位: University of Kansas Main Campus
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-01 至 1995-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9412473&HistoricalAwards=false
• 关键词: Workshop; Algorithms; Macromolecular; Modeling; September

The investigator and his colleagues organize a workshop on algorithms and parallel implementations for macromolecular dynamics, protein folding, and structure refinement, including the modeling of quantum effects. The emphasis is on numerical and algorithmic challenges to achieving dramatic gains in the performance of software for protein and polymer simulations. This workshop brings together mathematicians, computer scientists, chemists, and biologists seeking dramatic gains in the performance of software for protein and polymer simulations. Molecular dynamics has contributed to the understanding of many physical, chemical, and biological phenomena, and is now a standard tool of the pharmaceutical industry. With improvements in technology, larger and more complex biological molecules have been analyzed, but there are substantial barriers to the next phase of computer simulation: the analysis of proteins, DNA, and other polymers on millisecond time scales. These challenges can only be overcome with a strong interdisciplinary effort. The aim of this workshop is to improve the flow of ideas between disciplines and to focus on the latest breakthroughs.

研究者及其同事组织了一个关于大分子动力学，蛋白质折叠和结构细化的算法和平行实现的研讨会，包括量子效应的建模。 重点是在蛋白质和聚合物仿真软件中实现巨大增长的数值和算法挑战。 该研讨会汇集了数学家，计算机科学家，化学家和生物学家，他们在蛋白质和聚合物模拟软件的性能方面寻求巨大的收益。 分子动力学有助于理解许多物理，化学和生物学现象，现在是制药行业的标准工具。 随着技术的改进，已经分析了更大，更复杂的生物分子，但是对于下一阶段的计算机模拟存在实质性的障碍：毫秒时尺度上蛋白质，DNA和其他聚合物的分析。 这些挑战只能通过强大的跨学科努力来克服。 该研讨会的目的是改善学科之间的想法流程，并专注于最新的突破。