WORKSHOP: DESMOND TRAINING, OCTOBER 27, 2009

研讨会：德斯蒙德培训，2009 年 10 月 27 日

• 批准号: 8171963
• 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: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8171963
• 关键词: Biological; Biological Sciences; Computer Retrieval of Information on Scientific Projects Database; Computer Simulation; Computer software; Educational workshop; Familiarity; Funding; Grant; Hand; Institution; Knowledge; Learning; Molecular; Motion; Research; Research Personnel; Resources; Running; Source; Specific qualifier value; Structure; Supercomputing; System; Techniques; Training; United States National Institutes of Health; Work; biomedical resource; 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. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. 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.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 中心，不一定是研究者的机构。 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。