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，这是一个 用于分析水动力实验和水动力数据的综合工具包 模拟。此类实验包括分析超速离心、小角度 X 射线和中子 散射实验以及珠子模型模拟。对这个项目的支持将确保未来 成熟的多平台分析套件的可用性，具有以下功能中没有的重要且独特的功能： 任何其他软件包。其中最主要的是超级计算能力的紧密集成， LIMS 支持协作和专门的分析例程。 US3在以下领域得到广泛应用 AUC和SAXS/SANS社区，并提供最强大的优化和模拟算法 可用，产生无与伦比的细节，并提供最高的吞吐量，灵活的现代 GUI， 以及分析例程的综合列表。拟议的发展包括支持 下一代三种新型多波长检测能力 AUC 仪器，这将使 复杂系统的范式改变解决方案研究，其中组件具有不同的 可以根据光谱和流体动力学同时分离发色团 特性。进一步的增强包括许多算法改进、AUC 和 SOMO 的移植 最新的第 3 方 C++ 框架的代码，支持新的操作系统，例如 64 位 支持 Windows，并实现 UltraScan-SOMO 在 US3 类库中的统一集成。