Equilibrium sampling of biomolecules remains an unmet challenge after more than 30 years of atomistic simulation. Efforts to enhance sampling capability, which are reviewed here, range from the development of new algorithms to parallelization to novel uses of hardware. Special focus is placed on classifying algorithms--most of which are underpinned by a few key ideas--in order to understand their fundamental strengths and limitations. Although algorithms have proliferated, progress resulting from novel hardware use appears to be more clear-cut than from algorithms alone, due partly to the lack of widely used sampling measures.

中文翻译：

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生物分子模拟中的平衡采样。

经过 30 多年的原子模拟，生物分子的平衡采样仍然是一个未解决的挑战。增强采样能力的努力（这里回顾）范围从新算法的开发到并行化，再到硬件的新用途。特别关注对算法进行分类——其中大部分都以一些关键思想为基础——以了解它们的基本优势和局限性。尽管算法激增，但新硬件使用带来的进展似乎比单独使用算法更明确，部分原因是缺乏广泛使用的采样措施。