International Workshop: Methods for Macromolecular Modeling

Schlick0071877 研究员和她的同事组织了一个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人员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。 该研讨会重点介绍了模拟技术的最新进展，特别是在构象取样、快速静电学、分子动力学积分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。 它调查的算法方法，层次空间表示和改进的计算平台，继续提高可靠性的大分子模拟和增加他们的applicability和相关性的生物分子研究的发展。 主题是：（1）长期分子动力学模拟的新方法;（2）构象取样：平衡和非平衡过程;（3）多尺度建模;（4）量子/经典力学;（5）快速静电学;（6）在酶催化、DNA建模和DNA/蛋白质系统中的应用。 该研讨会是在柯朗研究所数学科学在纽约大学10月12日至14日和共同主办的SIAM（社会工业和教育数学），作为SIAM的新活动组在生命科学，以及由国家科学基金会计划在应用数学，计算数学，理论和计算化学，分子生物物理学的一部分。 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的许多重要实际应用所驱动的，例如药物设计，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而独特的机会。 在整合科学的时代，这种协同作用激发了新的想法，并有助于教育生物科学家在计算科学和生物学的界面进行跨学科研究。 这次会议使研究人员了解了算法和计算方法的最新发展。 它还强调了结构生物学和新应用领域的关键问题，并促进了跨学科的合作。 研讨会的成果通过特邀演讲者的科学论文集传播，这些论文将发表在Springer Verlag的计算科学与工程（LNCSE）讲义系列中。 这些有形的记录，除了一个精心设计的程序，预计将服务于社区教育初级科学家在学科接口，刺激新的想法，在计算技术formacromolecular建模，并确定关键领域为futureresearch。

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.