International Workshop: Methods for Macromolecular Modeling

这位研究人员和她的同事们组织了关于大分子建模方法的多学科研讨会。其目的是将生物分子模拟计算工具的开发者和使用计算机建模研究大分子问题的生物和化学科学家聚集在一起。研讨会重点介绍了模拟技术的最新进展，尤其是在构象采样、快速静电学、分子动力学集成和量子力学计算等领域，这些技术对结构生物学产生了重大影响。它综述了在算法方法、分层空间表示和改进的计算平台方面的发展，这些发展继续增强了大分子模拟的可靠性，并增加了它们对生物分子研究的适用性和相关性。主要内容包括：(1)长期分子动力学模拟的新方法；(2)构象抽样：平衡和非平衡过程；(3)多尺度模拟；(4)量子力学/经典力学；(5)快速静电学；(6)在酶催化、DNA模拟和DNA/蛋白质体系中的应用。研讨会于10月12日至14日在纽约大学库兰特数学科学研究所举行，由工业与应用数学学会(SIAM)共同赞助，作为SIAM新的生命科学活动小组的一部分，以及应用数学、计算数学、理论和计算化学以及分子生物物理学的国家科学基金计划。计算方法越来越被认为是研究生物分子结构和功能的有价值的工具。生物分子计算方法的跨学科性质在很大程度上是由该领域中许多重要的实际应用推动的，如药物设计、生物医学工程和食品化学。研讨会计划为生物分子研究人员、计算机科学家和应用数学家之间的密切互动和科学交流提供了一个及时和独特的机会。在综合科学的时代，这种协同作用激发了新的想法，并有助于培养年轻的科学家在计算科学和生物学的界面上进行跨学科研究。这次会议使研究人员了解了算法和计算方法的最新发展。它还突出了结构生物学和新应用领域的关键问题，并促进了烧结学科的合作。研讨会的成果通过受邀演讲者收集的科学文章传播，这些文章将发表在Springer Verlag的计算科学和工程系列讲座笔记(LNCSE)上。这些有形的记录，除了精心设计的程序外，预计将通过在学科界面上引导初级科学家、激发计算技术中的新想法来进行高分子建模，并确定未来研究的关键领域来服务于社区。

Schlick0071877 The investigator and her colleagues organize amultidisciplinary workshop on methods for macromolecularmodeling. The aim is to bring together both developers ofcomputational tools for biomolecular simulations and thosebiological and chemical scientists who use computer modeling tostudy macromolecular problems. The workshop highlights recentadvances in simulation techniques, most notably in the areas ofconformational sampling, fast electrostatics, molecular dynamicsintegration, and quantum-mechanical calculations, that are havingsignificant impact on structural biology. It surveys developmentsin algorithmic approaches, hierarchical spatial representations,and improved computing platforms that continue to enhance thereliability of macromolecular simulations and increase theirapplicability and relevance to biomolecular research. The topicshighlighted are: (1) new methods for long-term molecular dynamicssimulations; (2) conformational sampling: equilibrium andnonequilibrium processes; (3) multiscale modeling; (4)quantum/classical mechanics; (5) fast electrostatics; and (6)applications to enzyme catalysis, DNA modeling, and DNA/proteinsystems. The workshop is held at the Courant Institute ofMathematical Sciences at New York University on October 12-14 andco-sponsored by SIAM (Society for Industrial and AppliedMathematics), as part of SIAM's new Activity Group in the LifeSciences, as well as by National Science Foundation programs inApplied Mathematics, Computational Mathematics, Theoretical andComputational Chemistry, and Molecular Biophysics. Computational methods are increasingly being recognized asvaluable tools for the study of biomolecular structure andfunction. The interdisciplinary nature of biomolecularcomputational approaches is largely driven by the many importantpractical applications in the field, such as drug design,biomedical engineering, and food chemistry. The workshop programprovides a timely and unique opportunity for close interactionand scientific exchange among biomolecular researchers, computerscientists, and applied mathematicians. In the era of integrativescience, such synergy kindles new ideas and helps educate youngscientists for cross-disciplinary research at the interface ofcomputational science and biology. The meeting brings researchersabreast of current developments in algorithms and computationalmethods. It also highlights critical problems in structuralbiology and new application areas, and it fostersinterdisciplinary collaborations. The results of the workshop aredisseminated through the collected scientific articles by theinvited speakers, which will be published in Springer Verlag'sLecture Notes series in Computational Science and Engineering(LNCSE). These tangible records, in addition to a carefullydesigned program, are expected to serve the community byeducating junior scientists at disciplinary interfaces,stimulating new ideas in computational techniques formacromolecular modeling, and identifying key areas for futureresearch.