Mechanistic Modeling of Cellular Systems

项目摘要 这个父R24奖建立了一个国家资源的细胞系统的机制建模，以服务于 细胞和系统生物学家的大社区。该资源包括COPASI和虚拟小区 （VCell）软件平台，可以说是最全面和最广泛使用的工具， 控制细胞功能的生物物理机制的计算建模。VCell和COPASI都吹嘘 成千上万的活跃用户。总的来说，他们的用户每年依靠这些软件产生超过100篇论文 系统. VCell和COPASI都由康涅狄格大学医学院主办， 资源受益于一个通用的高性能计算（HPC）设施， 用户的密集需求以及协调一致的培训和面向用户群体的外联活动。它积极参与 与软件标准社区合作，以确保软件的再现性和可重用性， 它产生的模型。一个关键的组成部分是不断增强HPC支持， 可移植性、可扩展性和云兼容性（母基金的具体目标2）。正如这一目标所述，我们 努力维护和更新软件基础设施，以实现这一目标。然而，现代软件 工程技术在这一领域正以惊人的速度发生变化，最近出现了一些范式转变 预付款是无法预见的，也无法在现有供资的限度内解决。这 补充提案侧重于VCell框架的三个新兴需求，这些需求可以适当地 只有通过额外的资源和专业知识才能解决：（i）从Docker过渡到HPC/云架构 Swarm到Kubernetes，（ii）使用第三方身份验证实现身份和访问管理 提供者，以及（iii）将基于Restlet的API移植并更新到OpenAPI。

PROJECT SUMMARY This parent R24 award establishes a National Resource for Mechanistic Modeling of Cellular Systems to serve the large community of cell and systems biologists. The Resource encompasses COPASI and Virtual Cell (VCell) software platforms, which are arguably the most comprehensive and widely used tools for computational modeling of the biophysical mechanisms controlling cell function. VCell and COPASI each boast thousands of active users. Collectively, their users produce >100 papers per year relying on these software systems. Both VCell and COPASI are hosted at the University of Connecticut School of Medicine and the Resource benefits from a common High Performance Computing (HPC) facility that serves the computationally intensive needs of users and a coordinated training and outreach to the user community. It actively engages with the software standards community to assure the reproducibility and reusability of both the software and the models it generates. A key component is the continuous enhancement of HPC support for increased portability, scalability and cloud compatibility (Specific Aim 2 of the parent grant). As stated in this aim, we strive to maintain and update the software infrastructure to meet this goal. Nevertheless, modern software engineering technologies are changing at breath-taking pace in this domain and some recent paradigm-shifting advances could not be foreseen and cannot be addressed within the limitations of the current funding. This supplement proposal focuses on three such emerging needs for the VCell framework that can be properly addressed only with additional resources and expertise: (i) transition the HPC/cloud architecture from Docker Swarm to Kubernetes, (ii) implement identity and access management using third-party authentication providers, and (iii) port and update the Restlet-based API to OpenAPI.