温度对dsRNA拉伸和扭转弹性的影响:全原子分子动力学模拟

Effect of Temperature on the Twist and Stretch Elasticity of dsRNA:An All-Atom Molecular Dynamics Simulation

采用全原子分子动力学模拟方法,研究了双链RNA(dsRNA)的拉伸弹性和扭转弹性以及它们之间的耦合关系随温度变化的行为.结果显示:拉伸模量和扭转模量随着温度的升高呈线性减小,这些弹性系数成分几乎呈线性下降,表明了dsRNA在高温下灵活性增加;扭转-拉伸耦合系数随着温度的升高而减弱,表现出负相关,表明拉伸诱导扭转角减小.描述了以上发现潜在的生物物理机制,并用现有的文献加以证实.

Using an all-atom molecular dynamics simulation approach,this paper focuses on the behavior of the stretch and twist elasticity of double-stranded RNA(dsRNA)and the coupling between them as a function of temperature.The results show that the stretch and twist moduli decrease linearly with increasing temperature.These elasticity coefficient components decrease almost linearly,thus highlighting the increased flexibility of dsRNA at high temperatures.In addition,the twist-stretch coupling coefficient decreases with increasing temperature,exhibiting a negative correlation,suggesting that stretch induces a decrease in the twist angle.This paper also describes the underlying biophysical mechanisms and confirms the findings with the existing literature.