New hardware, massively parallel and graphical processing unit‐based computers in particular, has boosted molecular simulations to levels that would be unthinkable just a decade ago. At the classical level, it is now possible to perform atomistic simulations with systems containing over 10 million atoms and to collect trajectories extending to the millisecond range. Such achievements are moving biosimulations into the mainstream of structural biology research, complementary to the experimental studies. The drawback of this impressive development is the management of data, especially at a time where the inherent value of data is becoming more apparent. In this review, we summarize the main characteristics of (bio)simulation data, how we can store them, how they can be reused for new, unexpected projects, and how they can be transformed to make them FAIR (findable, accessible, interoperable and reusable).

中文翻译：

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幸存的生物模拟数据

新的硬件，尤其是大规模并行和基于图形处理单元的计算机，已经将分子模拟提升到了十年前无法想象的水平。在经典水平上，现在可以使用包含超过1000万个原子的系统执行原子模拟，并收集扩展到毫秒范围的轨迹。这样的成就正在将生物模拟转移到结构生物学研究的主流，作为对实验研究的补充。这种令人印象深刻的发展的缺点是数据管理，特别是在数据的内在价值变得越来越明显的时候。在这篇评论中，我们总结了（生物）模拟数据的主要特征，我们如何存储它们，如何将其重新用于新的意外项目，