New X‐ray crystallography and cryo‐electron microscopy (cryo‐EM) approaches yield vast amounts of structural data from dynamic proteins and their complexes. Modeling the full conformational ensemble can provide important biological insights, but identifying and modeling an internally consistent set of alternate conformations remains a formidable challenge. qFit efficiently automates this process by generating a parsimonious multiconformer model. We refactored qFit from a distributed application into software that runs efficiently on a small server, desktop, or laptop. We describe the new qFit 3 software and provide some examples. qFit 3 is open‐source under the MIT license, and is available at https://github.com/ExcitedStates/qfit-3.0.

中文翻译：

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qFit 3：X 射线晶体学和单颗粒冷冻电镜密度图的蛋白质和配体多构象异构体建模


新的 X 射线晶体学和冷冻电子显微镜 (cryo-EM) 方法可从动态蛋白质及其复合物中获得大量结构数据。对完整的构象集合进行建模可以提供重要的生物学见解，但识别和建模一组内部一致的替代构象仍然是一个艰巨的挑战。 qFit 通过生成简约的多构象模型来有效地自动化此过程。我们将 qFit 从分布式应用程序重构为可以在小型服务器、台式机或笔记本电脑上高效运行的软件。我们描述了新的 qFit 3 软件并提供了一些示例。 qFit 3 是根据 MIT 许可证开源的，可从 https://github.com/ExcitedStates/qfit-3.0 获取。