论文标题
B-DNA的导热率
Thermal conductivity of B-DNA
论文作者
论文摘要
Drew-Dickerson序列D（CGCGAATTCGCG）的B形双链DNA（DSDNA）的热导率是使用经典分子动力学（MD）模拟计算的。与以前的研究相反，该研究集中于简化的1D模型或DNA的粗粒度模型以改善模拟时间，使用完整的原子模拟来了解B-DNA中的热传导。使用Einstein Green-Kubo平衡和Müller-Plathe非平衡形式主义研究了不同温度从100至400 K的不同温度的导热率。在室温下，B-DNA的热导率在非平衡方法中的平衡中为1.5 W/m $ \ cdot $ k。另外，从温度的导热率变化获得了B-DNA的变性状态。它与以前使用Peyrard-Bishop Dauxois（PBD）模型的作品一致。温度约为350K。量子热容量（$ C_ {VQ} $）为DEBYE和变性温度为12 bp B-b-DNA提供了其他线索。
The thermal conductivity of B-form double-stranded DNA (dsDNA) of the Drew-Dickerson sequence d(CGCGAATTCGCG) is computed using classical Molecular Dynamics (MD) simulations. In contrast to previous studies, which focus on a simplified 1D model or a coarse-grained model of DNA to improve simulation times, full atomistic simulations are employed to understand the thermal conduction in B-DNA. Thermal conductivity at different temperatures from 100 to 400 K are investigated using the Einstein Green-Kubo equilibrium and Müller-Plathe non-equilibrium formalisms. The thermal conductivity of B-DNA at room temperature is found to be 1.5 W/m$\cdot$K in equilibrium and 1.225 W/m$\cdot$K in non-equilibrium approach. In addition, the denaturation regime of B-DNA is obtained from the variation of thermal conductivity with temperature. It is in agreement with previous works using Peyrard-Bishop Dauxois (PBD) model at a temperature of around 350 K. The quantum heat capacity ($C_{vq}$) has given the additional clues regarding the Debye and denaturation temperature of 12-bp B-DNA.
