NAMD SCALABLE MOLECULAR DYNAMICS SOFTWARE

NAMD 可扩展分子动力学软件

• 批准号: 7181585
• 负责人: JAMES A PHILLIPS
• 金额: $ 15.91万
• 依托单位: UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN
• 依托单位国家: 美国
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7181585
• 关键词: bioinformatics; biomedical resource; computer program /software; computer simulation; macromolecule; technology /technique development

DESCRIPTION (provided by applicant): The Resource for Macromolecular Modeling and Bioinformatics seeks to bring the most advanced molecular modeling, bioinformatic, and computational technologies to bear on questions of biomedical interest. We will extend and refine these technologies in response to experimental advances. We will multiply the impact of our work through direct collaboration with experimental researchers, by the distribution of high quality and easily adopted software, and with a comprehensive training, service, and dissemination effort.The Resource has assembled a multidisciplinary team that has focused on the modeling of large macromolecular systems in realistic environments, and produced insights into biomolecular processes coupled to mechanical force, bioelectronic processes in metabolism and vision, and the function and mechanism of membrane proteins.In the next funding period, the Resource will pursue six specific aims: * Develop molecular modeling tools which can integrate structural information with bioinformaticsdatabases and molecular dynamics simulations, and which can be used by a wide audience; * Provide high performance molecular visualization and simulation software, capable ofmodeling biomolecules in realistic environments of 100,000 atoms or more; * Advance the conceptual and methodological foundations of molecular modeling in the fields of quantum biology, mechanobiology, and interactive modeling; * Advance biomedical science through collaborations between theoretical and experimental researchers; * Support the entire research process through a web-enabled collaborative environment; * Ehance service, training, and dissemination by leveraging web-based molecular graphics and integrated modeling technologies.

描述（由申请人提供）：大分子建模和生物信息学资源旨在将最先进的分子建模，生物信息学和计算技术应用于生物医学问题。我们将根据实验进展扩展和改进这些技术。我们将通过与实验研究人员的直接合作，通过分发高质量和易于采用的软件，以及全面的培训，服务和宣传工作，成倍增加我们工作的影响。该资源组建了一个多学科团队，专注于在现实环境中模拟大分子系统，并深入了解生物分子过程与机械力，在下一个资助期内，该资源将致力达致六个目标：* 发展分子模拟工具，将结构信息与生物信息学数据库及分子动力学模拟结合起来，并可供广泛使用;* 提供高性能的分子可视化和模拟软件，能够在100，000个原子或更多的现实环境中模拟生物分子;推进量子生物学，机械生物学和交互式建模领域分子建模的概念和方法基础;* 通过理论和实验研究人员之间的合作推进生物医学科学; * 通过网络支持的协作环境支持整个研究过程; * 通过利用基于网络的分子图形和集成建模技术来提高服务，培训和传播。