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Martini Coarse-Grained Force Field: Extension to DNA

机译:马天尼粗粮场:DNA的延伸

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We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the nudeobases between polar and nonpolar solvents as well as base base potential of mean force calculations. The bonded interactions are fit to single-stranded DNA (ssDNA) atomistic simulations and an elastic network is used to retain double-stranded DNA (dsDNA) and other specific DNA conformations. We present the implementation of the Martini DNA model and demonstrate the properties of individual bases, ssDNA as well as dsDNA, and DNA-protein complexes. The model opens up large-scale simulations of DNA interacting with a wide range of other (bio)molecules that are available within the Martini framework.
机译:我们系统地参数化了与马提尼力场兼容的DNA的粗粒(CG)模型。该模型将每个核苷酸映射成6至7个CG珠,并根据马提尼原理进行参数设置。 CG非键相互作用基于极性和非极性溶剂之间的裸核糖核酸分配以及平均力计算的基础碱势。结合的相互作用适合单链DNA(ssDNA)原子模拟,并且弹性网络用于保留双链DNA(dsDNA)和其他特定的DNA构象。我们介绍了马提尼酒DNA模型的实现,并证明了单个碱基,ssDNA以及dsDNA和DNA-蛋白质复合物的特性。该模型打开了与马提尼框架内可用的其他多种(生物)分子相互作用的DNA的大规模模拟。

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