Collaborative Research: Cyberinfrastructure for Next Generation Biomolecular Modeling

合作研究：下一代生物分子建模的网络基础设施

• 批准号: 0535616
• 负责人: Vijay Pande
• 金额: $ 80.53万
• 依托单位: Stanford University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-15 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0535616&HistoricalAwards=false
• 关键词: Collaborative; Research; Cyberinfrastructure; Next; Generation

Teresa Head-Gordon and Martin Head-Gordon of the University of California at Berkeley, Vijay Pande of Stanford University, and Jay Ponder of Washington University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This collaborative project includes extensive development and validation of polarizable force fields for use in biomolecular simulations, public distribution of resulting software components and parallelized computer codes, and workshops to disseminate these tools to the research community.Biomolecular simulations lie at the heart of physically-driven, atomistic approaches to protein/water dynamics. Empirical force fields are at the core of such simulations, and together with the computer programs that employ them, they define the central cyberinfrastructure in this field. Outcomes of this project include publicly available parameter sets and software, along with workshops for dissemination.

加州大学伯克利分校的Teresa Head-Gordon和Martin Head-Gordon，斯坦福大学的Vijay Pande和华盛顿大学的Jay Ponder在网络基础设施和研究设施计划下得到了NSF化学和共享网络基础设施部门的支持。 该合作项目包括广泛开发和验证用于生物分子模拟的可极化力场，公开分发由此产生的软件组件和并行计算机代码，以及将这些工具传播给研究社区的研讨会。生物分子模拟是物理驱动的，原子方法的核心蛋白质/水动力学。 经验力场是这种模拟的核心，与使用它们的计算机程序一起，它们定义了该领域的中央网络基础设施。 这一项目的成果包括公开提供参数集和软件，沿着举办讲习班以供传播。