WORKSHOP: DESMOND TRAINING, OCTOBER 27, 2009

研讨会：德斯蒙德培训，2009 年 10 月 27 日

• 批准号: 8364396
• 负责人: THOMAS S MAIDEN
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364396
• 关键词: Biological; Biological Sciences; Biomedical Research; Computer Simulation; Computer software; Educational workshop; Familiarity; Funding; Grant; High Performance Computing; Knowledge; Learning; Molecular; Motion; National Center for Research Resources; Principal Investigator; Research; Research Infrastructure; Research Personnel; Resources; Running; Source; Specific qualifier value; Structure; Supercomputing; System; Techniques; Training; United States National Institutes of Health; Work; biomedical resource; cost; instructor; interest; molecular dynamics; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. This one-day workshop (9 am to 4 pm) will introduce researchers to the newly released version (v.2.2) of Desmond software from DE Shaw Research, used for molecular dynamics simulations of biological molecules. Attendees will learn the basic concepts underlying Desmond, and how to run simulations and analyze results. The workshop will be co-hosted by the National Resource for Biomedical Supercomputing (NRBSC) and the Pittsburgh Supercomputing Center (PSC), with instructors from DE Shaw Research, the NRBSC, and the PSC. Topics will include preparing structure files, setting system constraints, specifying force fields, and post-simulation analysis. A hands-on lab session will provide an opportunity to work with Desmond on local workstations and large scale PSC systems. The workshop is geared toward life science researchers but will also be of interest to anyone investigating molecular motions and interactions using computer simulation techniques. A broad familiarity with the concepts of molecular dynamics simulations and a working knowledge of Unix is recommended.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的首席研究员可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 这个为期一天的研讨会（上午 9 点至下午 4 点）将向研究人员介绍 DE Shaw Research 新发布的 Desmond 软件版本 (v.2.2)，该软件用于生物分子的分子动力学模拟。与会者将学习 Desmond 的基本概念，以及如何运行模拟和分析结果。该研讨会将由国家生物医学超级计算资源中心 (NRBSC) 和匹兹堡超级计算中心 (PSC) 共同主办，讲师来自 DE Shaw Research、NRBSC 和 PSC。主题将包括准备结构文件、设置系统约束、指定力场和后仿真分析。动手实验室课程将提供与 Desmond 在本地工作站和大型 PSC 系统上合作的机会。 该研讨会面向生命科学研究人员，但也适用于使用计算机模拟技术研究分子运动和相互作用的任何人。建议广泛熟悉分子动力学模拟的概念和 Unix 的应用知识。