Continued Development and Maintenance of the UltraScan Software

摘要： 我们建议继续开发和支持超声扫描-III(US3)软件套件，a 用于水动力实验和水动力数据分析的综合工具包 模拟。这些实验包括分析性超速离心法、小角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 提供成熟的多平台分析套件，其重要和独特的功能在 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广泛应用于 AUC和SAXS/SANS社区，并提供最健壮的优化和模拟算法 可用，带来无与伦比的细节，并提供最高吞吐量、灵活、现代的图形用户界面， 以及一份全面的分析程序清单。在拟议的发展中，包括支持 新一代三款具有多波长检测能力的AUC仪器将实现 复杂系统的范式转换解研究，其中组件具有不同的 根据发色团的光谱和流体动力学，可以同时分离它们 属性。进一步的增强包括许多算法改进、AUC和SOMO的移植 代码为最新第三方C++框架，支持位等新操作系统 在Windows上支持，并支持在US3类库中统一集成超声波扫描自组织元数据覆盖图。

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.