分子模拟促进了对CRISPR/Cas9的认识
Molecular simulations have boosted knowledge of CRISPR/Cas9: A Review
摘要：
基因组编辑允许科学家改变生物体的DNA。一种已经在生物体中验证的有前途的基因组编辑方案是基于成簇的规则间隔短回文重复序列（CRISPR）/Cas蛋白质-核酸复合物。当CRISPR/Cas方法在2012年首次被证明时，它相对于以前可用的技术，如锌指核酸酶（ZFN）和转录激活因子样效应核酸酶（TALENs）的优势立即引起了人们的注意，并且该方法从那时起已经看到了实验和计算研究的激增。然而，涉及靶DNA识别和切割的分子机制仍然没有完全解决，需要进一步关注。CRISPR/Cas9复合物的大尺寸和复杂性质一直是计算研究的挑战，但存在一些种子结果，并阐明了切割活性。在这篇简短的综述中，我们介绍了通过分子动力学模拟研究CRISPR/Cas9系统的最新进展，其中包括粗粒度和原子描述，包括增强采样。
英文摘要：
Genome editing allows scientists to change an organism's DNA. One promising genome editing protocol, already validated in living organisms, is based on clustered regularly interspaced short palindromic repeats (CRISPR)/Cas protein-nucleic acid complexes. When the CRISPR/Cas approach was first demonstrated in 2012, its advantages with respect to previously available techniques, such as zinc-finger nucleases (ZFNs) and transcription activator-like effector nucleases (TALENs), immediately got attention and the method has seen a surge of experimental and computational investigations since then. However, the molecular mechanisms involved in target DNA recognition and cleavage are still not completely resolved and need further attention. The large size and complex nature of CRISPR/Cas9 complexes has been a challenge for computational studies, but some seed results exist and are illuminating on the cleavage activity. In this short review, we present recent progress in studying CRISPR/Cas9 systems by molecular dynamics simulations with coarse-grained and atomistic descriptions, including enhanced sampling.
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