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

研究人员和他的同事组织了一个关于大分子动力学，蛋白质折叠和结构优化的算法和并行实现的研讨会，包括量子效应的建模。 重点是数值和算法的挑战，以实现蛋白质和聚合物模拟软件的性能显着增益。 这个研讨会汇集了数学家，计算机科学家，化学家和生物学家，寻求蛋白质和聚合物模拟软件性能的巨大收益。 分子动力学有助于理解许多物理，化学和生物现象，现在是制药行业的标准工具。 与改善 在技术上，更大、更复杂的生物分子已经被分析出来，但计算机模拟的下一阶段：在毫秒级的时间尺度上分析蛋白质、DNA和其他聚合物，还存在实质性的障碍。 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改善学科之间的思想交流，并专注于最新的突破。

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.