Program in Structural and Computational Biology and Molecular Biophysics, Baylor College of Medicine, Houston, Texas, 77030-3411.
Sealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch, Galveston, Texas, 77555-0144.
J Comput Chem. 2017 Jun 5;38(15):1191-1197. doi: 10.1002/jcc.24727. Epub 2017 Mar 27.
Packing of double-stranded DNA in phages must overcome both electrostatic repulsions and the problem of persistence length. We consider coarse-grained models with the ability to kink and with randomly generated disorder. We show that the introduction of kinking into configurations of the DNA polymer packaged within spherical confinement results in significant reductions of the overall energies and pressures. We use a kink model which has the ability to deform every 24 bp, close to the average length predicted from phage sequence. The introduction of such persistence length defects even with highly random packing models increases the local nematic ordering of the packed DNA polymer segments. Such local ordering allowed by kinking not only reduces the total bending energy of confined DNA due to nonlinear elasticity but also reduces the electrostatic component of the energy and pressure. We show that a broad ensemble of polymer configurations is consistent with the structural data. © 2016 Wiley Periodicals, Inc.
噬菌体中双链 DNA 的包装必须克服静电斥力和持久长度的问题。我们考虑具有扭结能力和随机生成的无序性的粗粒度模型。我们表明,在球形约束内包装的 DNA 聚合物构象中引入扭结会导致整体能量和压力的显著降低。我们使用一种扭结模型,该模型能够在接近从噬菌体序列预测的平均长度的情况下每 24 个碱基对变形。即使在高度随机的包装模型中引入这种持久长度缺陷也会增加包装 DNA 聚合物片段的局部向列有序性。这种由扭结引起的局部有序性不仅降低了由于非线性弹性而导致的受限 DNA 的总弯曲能量,而且降低了能量和压力的静电分量。我们表明,聚合物构象的广泛集合与结构数据一致。© 2016 年 Wiley 期刊出版公司