COMPUTING FOR CHALLENGING SAMPLES

计算具有挑战性的样本

• 批准号: 8361649
• 负责人: STEVEN E EALICK
• 金额: $ 2.42万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-04-01 至 2012-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8361649
• 关键词: Automation; Cells; Characteristics; Commit; Computer software; Crystallography; Data Collection; Development; Funding; Grant; National Center for Research Resources; Optics; Principal Investigator; Productivity; Radiation; Reporting; Research; Research Infrastructure; Resources; Sampling; Source; System; United States National Institutes of Health; beamline; computerized data processing; cost; operation; research and development; structural biology; user-friendly

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. The computational research and development is focused on the computational needs associated with challenging cases of macromolecular crystallography, including small and weakly diffracting crystals, radiation sensitive crystals and large unit cells. Problematic crystals also require special data collection strategies and the beamline with readily reconfigurable optical characteristics. During the current reporting period the priorities in the computational core were mostly given to the increase of the productivity of our beamlines and the ease of user's operations. We were committed to continuation of the development of the CONSOLE beamline control system; a lot of efforts were dedicated to make many control functions more user's friendly and simple. Second, we made a lot of progress in the implementation and improvements of new software to deal with the optimal data collection strategy and automation of data processing.

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 并且子项目的主要研究者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。 计算研究和开发的重点是与大分子晶体学的挑战性案例相关的计算需求，包括小型和弱衍射晶体、辐射敏感晶体和大型晶胞。有问题的晶体还需要特殊的数据收集策略和具有易于重新配置光学特性的光束线。在当前报告期间，计算核心的优先事项主要是提高光束线的生产率和简化用户操作。我们致力于继续开发CONSOLE光束线控制系统；我们付出了大量的努力，使许多控制功能更加用户友好和简单。其次，我们在新软件的实施和改进方面取得了很大进展，以处理最佳数据收集策略和数据处理自动化。