Collaborative Research: Cyberinfrastructure for Next Generation BiomolecularModeling

合作研究：下一代生物分子建模的网络基础设施

• 批准号: 0535675
• 负责人: Jay Ponder
• 金额: $ 72.46万
• 依托单位: Washington University School of Medicine
• 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 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0535675&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.

加利福尼亚大学伯克利分校的Teresa Head-Gordon和Martin Head-Gordon，斯坦福大学的Vijay Pande和华盛顿大学的Jay Ponder得到了NSF化学和共享的Cyber​​infrasture，Cyber​​infrasture，Cyber​​infrasture和Cyber​​infrasture和研究机构的支持。 该协作项目包括广泛开发和验证可在生物分子模拟的可极化力场，所得软件组件和并行计算机代码的公共分布以及将这些工具传播到研究社区的研讨会。生物分子模拟属于物理驱动的，蛋白质/水水动力学的原子驱动的方法。 经验力场是此类模拟的核心，并与使用它们的计算机程序一起定义了该领域的中央网络基础设施。 该项目的结果包括公开可用的参数集和软件，以及用于传播的研讨会。