Continued Development and Maintenance of the UltraScan Software

UltraScan 软件的持续开发和维护

• 批准号: 9323513
• 负责人: BORRIES DEMELER
• 金额: $ 29.87万
• 依托单位: UNIVERSITY OF TEXAS HLTH SCIENCE CENTER
• 依托单位国家: 美国
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-01 至 2018-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/9323513
• 关键词: APBA1 gene; Aging; Algorithms; Anisotropy; Apache; Architecture; Biochemistry; Biological; Biophysics; Biopolymers; Cellular biology; Cloud Service; Code; Collaborations; Communities; Complex; Computer software; Computers; Data; Data Analyses; Data Set; Databases; Detection; Development; Dimensions; Disease; Drug Interactions; Environment; Flavins; Funding; Future; Grant; HIV; High Performance Computing; Individual; Intuition; Investigation; Kinetics; Laboratories; Libraries; Licensing; Linux; Maintenance; Malignant Neoplasms; Management Information Systems; Memory; Methods; Modernization; Molecular; Molecular Structure; Neurodegenerative Disorders; Neutrons; Nucleic Acids; Occupations; Operating System; Peer Review; Property; Proteins; Publications; Publishing; Reaction; Records; Reporting; Research; Research Infrastructure; Research Personnel; Resolution; Roentgen Rays; Running; Scanning; Science; Supercomputing; System; Technology; Testing; Translating; United States National Institutes of Health; Update; Vendor; Work; X-Ray Crystallography; analytical ultracentrifugation; base; beamline; chromophore; computing resources; density; detector; drug development; drug testing; experimental study; flexibility; graphical user interface; high throughput analysis; hydrodynamic model; improved; instrument; macromolecular assembly; macromolecule; middleware; models and simulation; nanoscience; next generation; novel; open source; parallelization; simulation; solute; structural biology; supercomputer; tool; user-friendly; web interface

Abstract: We propose to continue development and support for the UltraScan-III (US3) software suite, a comprehensive toolkit for the analysis of data from hydrodynamic experiments and hydrodynamic simulations. Such experiments include analytical ultracentrifugation, small angle X-ray and neutron scattering experiments, as well as bead model simulations. Support for this project will assure future availability of a mature multi-platform analysis suite with important and unique capabilities not found in any other software packages. Chief among them are tight integration of supercomputing capabilities, LIMS support for collaboration, and specialized analysis routines. US3 enjoys widespread use in the AUC and SAXS/SANS communities, and offers the most robust optimization and simulation algorithms available, resulting in unmatched detail, and provides the highest throughput, a flexible, modern GUI, and a comprehensive list of analysis routines. Among the proposed developments are support for the next generation of three new multi-wavelength detection capable AUC instruments which will enable paradigm-changing solution studies of complex systems where components with distinct chromophores can be simultaneously separated based on both their spectral and hydrodynamic properties. Further enhancements include many algorithm improvements, porting of AUC and SOMO codes to the latest 3rd party C++ frameworks, supporting new operating systems such as 64-bit support on Windows, and enabling uniform integration of UltraScan-SOMO in the US3 class libraries.

抽象的： 我们建议继续开发和支持Ultrascan-III（US3）软件套件，一个 全面的工具包，用于分析来自流体动力实验和流体动力学的数据 模拟。这样的实验包括分析性超速离心，小角度X射线和中子 散射实验以及珠模型模拟。对该项目的支持将确保未来 具有重要和独特功能的成熟多平台分析套件的可用性 任何其他软件包。其中的主要是超级计算功能的紧密整合， LIMS支持协作和专业分析程序。 US3在 AUC和SAXS/SANS社区，并提供最强大的优化和仿真算法 可用，导致无与伦比的细节，并提供最高的吞吐量，灵活的现代GUI， 以及全面的分析例程清单。拟议的发展中有支持 下一代的三个新的多波长检测能力的AUC仪器将启用 对复杂系统的范式改变的解决方案研究，其中具有不同的组件 生色团可以根据其光谱和流体动力同时分离 特性。进一步的增强包括许多算法改进，AUC和SOMO的移植 代码为最新的第三方C ++框架，支持新操作系统，例如64位 在Windows上的支持，并可以在US3类库中统一整合Ultrascan-somo。