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Abstract：
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become indispensable tools for the study of biomolecules. In this article, we briefly review the basic methodological details of QM/MM approaches and discuss their applications to various energy transduction problems in biomolecular machines, such as long-range proton transports, fast electron transfers, and mechanochemical coupling. We highlight the particular importance for these applications of balancing computational efficiency and accuracy. Using several recent examples, we illustrate the value and limitations of QM/MM methodologies for both ground and excited states, as well as strategies for calibrating them in specific applications. We conclude with brief comments on several areas that can benefit from further efforts to make QM/MM analyses more quantitative and applicable to increasingly complex biological problems.
摘要：
混合量子力学/分子力学（QM/MM）方法已成为研究生物分子不可或缺的工具。在这篇文章中,我们简要回顾了QM/MM方法的基本方法细节，并讨论了它们在生物分子机器中各种能量转导问题中的应用。比如远程质子运输，快速电子转移，和机械化学耦合。我们强调了平衡计算效率和准确性的这些应用的特别重要性。使用最近的几个例子，我们说明了基态和激发态的QM/MM方法的价值和局限性，以及在特定应用中校准它们的策略。最后，我们简要评论了几个领域，这些领域可以从进一步的努力中受益，以使QM/MM分析更加定量并适用于日益复杂的生物学问题。生物物理学年度评论的预期最终在线出版日期，第52卷是2023年5月。请参阅http://www。annualreviews.org/page/journal/pubdates的订正估计数。
