Singh Amar, Singh Navin
Department of Physics, BITS Pilani, Pilani Campus, India.
Phys Chem Chem Phys. 2017 Jul 26;19(29):19452-19460. doi: 10.1039/c7cp03624h.
We study the opening of double stranded DNA (dsDNA) in the presence of molecular crowders using the Peyrard-Bishop-Dauxois (PBD) model. It is a known fact that about 15-20% of the total volume of a cell is occupied by molecular crowders. The presence of crowders in the model is represented through the potential depth in the Morse potential. Using equilibrium statistical calculations we find the melting profile and the melting probabilities of the chain. We found that the melting temperature, T, increases in the presence of a crowder. This is due to the fact that the crowders occupy a substantial amount of the system volume and hence reduce the free volume available to the DNA molecule. This restricts the free movement of base pairs and hence the DNA molecule, which results in an increase in the melting temperature of the DNA molecule. We also find a correlation between the melting temperature and the crowder density of the solution. The power law behaviour shows that the melting temperature scales linearly with the crowder density. At a given density, a higher density of crowder may suppress the free movement in the DNA molecule, which will increase T. Although the temperature changes occurring in vitro seem to be smaller than those observed in this work, the results demonstrate interesting features of the opening of DNA molecules in crowded environments.
我们使用佩亚尔德 - 毕晓普 - 多克索(PBD)模型研究了在分子拥挤剂存在的情况下双链DNA(dsDNA)的解链情况。已知细胞总体积的约15 - 20%被分子拥挤剂占据。模型中拥挤剂的存在通过莫尔斯势中的势阱深度来表示。通过平衡统计计算,我们得出了链的解链曲线和熔解概率。我们发现,在存在拥挤剂的情况下,熔解温度T会升高。这是因为拥挤剂占据了系统的大量体积,从而减少了DNA分子可利用的自由体积。这限制了碱基对以及DNA分子的自由移动,导致DNA分子的熔解温度升高。我们还发现熔解温度与溶液中拥挤剂密度之间存在相关性。幂律行为表明熔解温度与拥挤剂密度呈线性关系。在给定密度下,更高密度的拥挤剂可能会抑制DNA分子中的自由移动,这将使T升高。尽管体外发生的温度变化似乎比本研究中观察到的要小,但结果展示了在拥挤环境中DNA分子解链的有趣特征。