Workshop on Methods for Macromolecular Modeling

说明(改编自申请人的摘要)：计算方法 越来越被认为是研究的有价值的工具 生物分子结构和功能。MOST模拟技术的进展 尤其是在构象采样、快速静电学、 分子动力学积分和量子力学计算 对结构生物学产生重大影响。新的算法方法， 分层的空间表示和改进的计算平台将 继续增强大分子模拟的可靠性，增加 它们对生物医学研究的适用性和相关性。 多学科大分子方法研讨会的目的 建模M3--系列研讨会的第三期(1994年：堪萨斯州劳伦斯； 1997年：德国柏林)-将计算计算的两个开发者聚集在一起 生物分子模拟工具以及生物和化学模拟工具 利用(或有意应用)计算机建模的科学家 大分子问题。讲习班将在库兰特学院举行。 于10月12日至14日在纽约大学数学科学系举行，由 工业和应用数学学会(SIAM)作为SIAM新的 生命科学活动组。 在M3 2000中要重点介绍的主题是：(1)新的长期方法 分子动力学模拟；(2)构象采样-平衡和 非平衡过程；(3)多尺度模拟；(4)量子/经典 力学；(5)快速静电学；以及(6)在酶催化中的应用， DNA建模和DNA/蛋白质系统。 该计划将提供一个及时和独特的近距离互动机会 以及生物分子研究人员、计算机科学家、 和应用数学家。在结构和功能基因组学时代， 以及即将出现的更多综合性科学(例如，蛋白质组学， 细胞组学)，这样的协同作用将激发新的想法，并帮助教育年轻人 在计算界面上进行跨学科研究的科学家 科学和生物。该计划将强调应用 与医学相关的问题的计算方法，例如 蛋白质折叠对疾病机制和药物的影响 设计。 对当前进展的评估和对未来方向的确定 将通过在结束时的“展望”会议来完成 讲习班，将编写一份报告。特邀演讲者的文章 将在Springer Verlag的《计算》系列讲座笔记中收集 科学与工程(LNCSE)，由组织的部分成员编辑 委员会。这些有形的记录，除了精心设计的 计划，预计将通过以下方式服务于社区和资助机构 在学科界面上教育初级科学家，激发新想法 在生物医学建模和识别关键领域的计算技术方面 为将来的研究做准备。

DESCRIPTION (Adapted from the applicant's abstract): Computational methods are increasingly being recognized as valuable tools for the study of biomolecular structure and function. Advances in simulation techniques, most notably in the areas of conformational sampling, fast electrostatics, molecular dynamics integration, and quantum-mechanical calculations are having significant impact on structural biology. New algorithmic approaches, hierarchical spatial representations and improved computing platforms will continue to enhance the reliability of macromolecular simulations and increase their applicability and relevance to biomedical research. The purpose of the multidisciplinary Workshop on Methods for Macromolecular Modeling M3 - the third in a series of Workshops (1994: Lawrence, Kansas; 1997: Berlin, Germany) - is to bring together both developers of computational tools for biomolecular simulations and those biological and chemical scientists who utilize (or are interested in applying) computer modeling to macromolecular problems. The Workshop will be held at the Courant Institute of Mathematical Sciences of NYU on October 12-14 and co-sponsored by the Society for Industrial and Applied Mathematics (SIAM) as part of SIAM's new Activity Group in the Life Sciences. The topics to be highlighted in M3 2000 are: (1) new methods for long-term molecular dynamics simulations; (2) conformational sampling - equilibrium and nonequilibrium processes; (3) multiscale modeling; (4) quantum/classical mechanics; (5) fast electrostatics; and (6) applications to enzyme catalysis, DNA modeling, and DNA/protein systems. The program will provide a timely and unique opportunity for close interaction and scientific exchange among biomolecular researchers, computer scientists, and applied mathematicians. In the era of structural and functional genomics, and much more integrative science on the horizon (e.g., proteomics, cellomics), such synergy will kindle new ideas and help educate young scientists for cross-disciplinary research at the interface of computational science and biology. The program will emphasize the application of computational methods to problems of medical relevance, such as the consequences of protein folding advances to disease mechanisms and to drug design. The assessment of current progress and the identification of future directions will be accomplished through a "Perspectives" session at the end of the Workshop, a report of which will be prepared. Articles by invited speakers will be collected in Springer Verlag's Lecture Notes series in Computational Science & Engineering (LNCSE), edited by selected members of the organizing committees. These tangible records, in addition to a carefully designed program, are expected to serve the community and the funding agencies by educating junior scientists at disciplinary interfaces, stimulating new ideas in computational techniques for biomedical modeling, and identifying key areas for future research.