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.

研究者和他的同事组织了一个关于大分子动力学、蛋白质折叠和结构改进的算法和并行实现的研讨会，包括量子效应的建模。重点是在数值和算法方面的挑战，以实现蛋白质和聚合物模拟软件性能的显著提高。本次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、化学和生物现象，现在是制药工业的标准工具。随着技术的进步，更大、更复杂的生物分子已经被分析，但计算机模拟的下一阶段存在着实质性的障碍：在毫秒时间尺度上分析蛋白质、DNA和其他聚合物。这些挑战只能通过强有力的跨学科努力来克服。本次研讨会的目的是促进学科之间的思想交流，并关注最新的突破。