Nucleic acids play critical roles in carrying genetic information, participating in catalysis, and preserving chromosomal structure. Despite over a century of study, efforts to understand the dynamics and structure-function relationships of DNA and RNA at the atomic level are still ongoing. Molecular dynamics (MD) simulations augment experiments by providing atomistic resolution and quantitative relationships between structure and conformational energy. Steady advancements in computer hardware, software, and atomistic force fields (FFs) over 40 years have facilitated new discoveries. Here, we review nucleic acid FF development with emphasis on recent refinements that have improved descriptions of important nucleic acid properties. We then discuss several key examples of successes and challenges in modeling nucleic acid structure and dynamics using the latest FFs.

核酸在携带遗传信息、参与催化和保持染色体结构方面发挥着关键作用。尽管进行了一个多世纪的研究，但在原子水平上了解 DNA 和 RNA 的动力学和结构-功能关系的努力仍在进行中。分子动力学 (MD) 模拟通过提供原子分辨率和结构与构象能量之间的定量关系来增强实验。40 多年来，计算机硬件、软件和原子力场 (FF) 的稳步发展促进了新的发现。在这里，我们回顾了核酸 FF 的发展，重点是最近改进了对重要核酸特性的描述。