标题： DNA折纸结构特性的粗粒度建模 显示英文标题

标题： Coarse-grained modelling of the structural properties of DNA origami

摘要： 我们使用oxDNA粗粒化模型对DNA折纸的基本结构特性进行详细表征，重点研究典型的二维和三维折纸。该模型很好地再现了二维折纸中螺旋弯曲的特征模式，表明这种现象源于反平行四向连接处固有的分散倾向，这种倾向既受到较少屏蔽的静电相互作用的增强，也受到热运动增加的影响。我们还与通过冷冻电子显微镜确定结构的三维折纸结构进行了比较。oxDNA平均结构与实验结构的均方根偏差为8.4埃，这与实验分辨率相当。这些结果说明oxDNA模型能够提供关于DNA折纸结构的详细且准确的见解，并有望用于常规预筛选潜在的折纸设计。 显示英文摘要

摘要： We use the oxDNA coarse-grained model to provide a detailed characterization of the fundamental structural properties of DNA origamis, focussing on archetypal 2D and 3D origamis. The model reproduces well the characteristic pattern of helix bending in a 2D origami, showing that it stems from the intrinsic tendency of anti-parallel four-way junctions to splay apart, a tendency that is enhanced both by less screened electrostatic interactions and by increased thermal motion. We also compare to the structure of a 3D origami whose structure has been determined by cryo-electron microscopy. The oxDNA average structure has a root-mean-square deviation from the experimental structure of 8.4 Angstrom, which is of the order of the experimental resolution. These results illustrate that the oxDNA model is capable of providing detailed and accurate insights into the structure of DNA origamis, and has the potential to be used to routinely pre-screen putative origami designs.