Simulations can provide detailed insight into the molecular processes involved in drug action, such as protein-ligand binding, and can therefore be a valuable tool for drug design and development. Processes with a large range of length and timescales may be involved, and understanding these different scales typically requires different types of simulation methodology. Ideally, simulations should be able to connect across scales, to analyze and predict how changes at one scale can influence another. Multiscale simulation methods, which combine different levels of treatment, are an emerging frontier with great potential in this area. Here we review multiscale frameworks of various types, and selected applications to biomolecular systems with a focus on drug-ligand binding.

中文翻译：

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对药物-蛋白质结合进行建模的多尺度模拟方法。

模拟可以详细了解药物作用中涉及的分子过程，例如蛋白质-配体结合，因此可以成为药物设计和开发的宝贵工具。可能涉及长度和时间尺度范围很大的过程，理解这些不同的尺度通常需要不同类型的模拟方法。理想情况下，模拟应该能够跨尺度连接，以分析和预测一个尺度的变化如何影响另一个尺度。结合不同处理水平的多尺度模拟方法是该领域具有巨大潜力的新兴前沿。在这里，我们回顾了各种类型的多尺度框架，并选择了生物分子系统的应用，重点是药物-配体结合。