Continued Development and Maintenance of the UltraScan Software

摘要： 我们建议继续开发和支持UltraScan-III（US 3）软件套件， 用于分析流体动力学实验和流体动力学数据的综合工具包 模拟这些实验包括分析超浓缩、小角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 成熟的多平台分析套件的可用性，该套件具有 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程序。US 3广泛应用于 AUC和SAXS/SANS社区，并提供最强大的优化和模拟算法 提供无与伦比的细节，并提供最高的吞吐量，灵活的现代GUI， 以及分析例程的全面列表。拟议的发展包括支持 下一代三种新的多波长检测能力AUC仪器， 复杂系统的范式改变解决方案研究，其中组件具有不同的 发色团可以同时基于它们的光谱和流体动力学分离 特性.进一步的增强包括许多算法改进，AUC和SOMO的移植 代码到最新的第三方C++框架，支持新的操作系统，如64位 支持Windows，并在US 3类库中实现UltraScan-SOMO的统一集成。

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.