ABI Sustaining: Maintaining CHARMM-GUI to Support the Biomolecular Modeling and Simulation Community

研究生物分子如何随时间弯曲或改变形状的研究人员使用非常复杂的算法作为工具来理解结构，运动和相互作用的不同方面。这些工具是大型软件应用程序的一部分，用于捕获整个系统的行为，包括环境和生物分子中的原子和分子。随着研究人员用更多的组件对更大的体积进行建模，在更长的研究时间间隔内，跟踪系统中的所有元素及其属性正成为一个主要障碍，即使对经验相对丰富的计算生物学家来说也是如此。最大的挑战是保持准确性和可重复性，同时有效地进行这些复杂的模拟，以解决实际问题。该项目的目标是帮助两类研究人员：了解如何设置条件并希望保存和分享这些条件的专家，以及在设置所有输入方面需要指导并可能在解释结果方面需要一些帮助的非专家。CHARMM-GUI解决了这些挑战，因为用户可以交互式地设置复杂的生物分子系统，并轻松理解必须输入哪些文件才能进行最先进的生物分子模拟。该接口不仅限于CHARMM仿真包，还包括GROMACS、AMBER、GENESIS、LAMMPS、Desmond、OpenMM和CHARMM/OpenMM。这个项目的目的是维护CHARMM-GUI界面应用程序的独特范围，同时提高代码库的一致性，使其更容易维护工具向前发展，并使其更容易通过包括测试套件来添加正确工作的新功能。该项目的总体目标是帮助学生和研究人员进行创新和新颖的生物分子建模和模拟研究，通过提供优秀的工具，优秀的文档教程，网络研讨会和视频以及用户论坛，获得对感兴趣的生物分子系统的结构，动力学和潜在机制的新见解。该项目的主要目标是确保持续维护CHARMM-GUI （http://www.charmm-gui.org）的运行，这是一个基于网络的图形用户界面（GUI）。这将需要修改代码，使其成为一个强大的、可持续的基于web的网络基础设施，支持来自广泛学科的专家和非专家用户轻松构建和模拟复杂的生物系统。在过去的10年里，CHARMM-GUI已经证明了这样一个基于web的GUI提供了一个理想的平台，可以交互式地构建复杂的生物系统，并通过完善和可重复的仿真协议准备仿真输入。虽然CHARMM-GUI中的模块功能齐全，但与大多数学术软件类似，它们是由不同的学生和博士后开发的，这需要大量的代码清理和质量控制，以保证CHARMM-GUI的可持续运行。因此，这个项目将（AIM 1）维护和改进CHARMM-GUI和（AIM 2）提高可用性。该项目还寻求通过为多个模拟社区的学生和研究人员提供维护良好的基于网络的网络基础设施资源，以促进协同的科学研究和教育，用于任何一般生物分子模拟以及高级建模和模拟。

Researchers who study how biomolecules flex or shift shape over time use very sophisticated algorithms as tools to understand different aspects of structure, motion and interaction. These tools are part of larger software applications that capture how the whole system behaves, including atoms and molecules that are in both the environment and the biomolecules. As researchers model larger volumes with more components, over longer study intervals, keeping track of all the elements in the system and their properties is becoming a major hurdle, even for relatively well-experienced computational biologists. The grand challenge is to maintain accuracy and reproducibility while efficiently carrying out these complex simulations in order to solve practical problems. The goal of this project is to assist two classes of researchers: experts who know how to set up the conditions and want to save and share them, and non-experts who need guidance in setting up all of the inputs and perhaps some help with interpreting the results. These challenges have been addressed by CHARMM-GUI, in that users can interactively set up complex biomolecular systems and easily understand what files must be input in order to carry out state-of-the-art biomolecular simulations. The interface is not limited to the CHARMM simulation package, despite the name, but also encompasses GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. This project aims to maintain the unique scope of the CHARMM-GUI interface application while improving the consistency of the code base to make it easier to maintain the tool going forward, and to make it easier to add new functionality that works correctly by including test suites. The project's overarching goal is to help students and researchers carry out innovative and novel biomolecular modeling and simulation research to acquire novel insight into structures, dynamics, and underlying mechanisms for the biomolecular systems of interest through availability of an excellent tool, excellent documentation with tutorials, Webinars and videos, and a user forum.The main objective of this project is to ensure ongoing maintenance for the operation of CHARMM-GUI (http://www.charmm-gui.org), a web-based graphical user interface (GUI). This will require code changes to make it a robust, sustainable web-based cyberinfrastructure that supports both expert and non-expert users from a broad range of disciplines to easily build and simulate complex biological systems. Over the past 10 years, CHARMM-GUI has proven that such a web-based GUI provides an ideal platform to build complex biological systems interactively, and prepare simulation inputs with well-established and reproducible simulation protocols. While the modules in CHARMM-GUI are all functional, similar to most academic software, they have been developed by different students and postdocs, which requires substantial code cleaning and quality control to guarantee CHARMM-GUI's sustainable operations. So, this project will (AIM 1) maintain and Improve CHARMM-GUI and (AIM 2) improve Usability. This project also seeks to foster synergistic scientific research and education by providing a well-maintained, web-based cyberinfrastructure resource to students and researchers in multiple simulation communities for any general biomolecular simulations as well as advanced modeling and simulation.