Workshop on Methods for Macromolecular Modeling

描述（改编自申请人摘要）：计算方法 越来越多地被认为是研究 生物分子的结构和功能。 模拟技术的进步，大多数 特别是在构象取样，快速静电学， 分子动力学集成和量子力学计算 对结构生物学的重大影响。 新的算法方法， 分层空间表示和改进的计算平台将 继续提高大分子模拟的可靠性， 它们对生物医学研究的适用性和相关性。 高分子生物学方法多学科研讨会的目的 建模M3 -在一系列研讨会的第三（1994年：劳伦斯，堪萨斯; 1997年：柏林，德国）-是汇集两个开发人员的计算 用于生物分子模拟的工具， 利用（或有兴趣应用）计算机建模的科学家 大分子问题 研讨会将在Courant Institute举行。 10月12日至14日，纽约大学数学科学学院， 工业与应用数学学会（SIAM）作为SIAM新的 生命科学活动组。 M3 2000重点关注的主题有：（1）长期的新方法 分子动力学模拟;（2）构象取样-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;和（6）酶催化的应用， DNA建模和DNA/蛋白质系统。 该计划将提供一个及时和独特的机会，密切互动 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， 和更多的综合科学在地平线上（例如，蛋白质组学， 细胞组学），这种协同作用将点燃新的想法， 科学家在计算界面的跨学科研究 科学和生物学。 该计划将强调应用 计算方法的问题，医疗相关性，如 蛋白质折叠对疾病机制和药物的影响 设计 评估目前的进展和确定今后的方向 将在会议结束时通过“展望”会议完成 讲习班，将编写一份讲习班报告。 特邀演讲者的文章 将被收集在施普林格出版社的讲义系列计算 科学与工程（LNCSE），由组织成员编辑 委员会。 这些有形的记录，除了精心设计的 计划，预计将服务于社区和资助机构， 在学科交叉点上教育初级科学家，激发新的想法， 生物医学建模的计算技术，并确定关键领域 以供将来研究。

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.