弱微波辐照下肌肽活性位点碰撞空间取向和动能分子动力学研究,The Journal of Physical Chemistry B

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弱微波辐照下肌肽活性位点碰撞空间取向和动能分子动力学研究
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2022-09-22 , DOI: 10.1021/acs.jpcb.2c03930
Dezhi Gou ₁ , Kama Huang ₁ , Ying Liu ₁ , Hongxiao Shi ₁ , Zhiyan Wu ₂

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微波非热效应的分子机制仍不清楚。本工作利用分子动力学模拟研究了在弱微波辐照下天然生物活性二肽肌肽活性位点碰撞的空间取向和动能。我们的结果显示了温度、微波强度、微波频率和微波极化模式（线性极化和圆极化）对肌肽活性位点碰撞的空间取向和动能的影响。首先，在线性偏振微波辐照强度和频率不变的情况下，肌肽的6N原子与另一个肌肽的28H原子在有效空间角处碰撞概率的增量随温度升高从85.0%下降到3.5%。第二，随着微波强度的增加，空间取向和动能的变化越来越显着。但圆极化微波对空间方位和碰撞动能的变化弱于线极化。第三，在恒定强度的线性极化微波辐照下，6N原子和28H原子在有效空间角的碰撞概率随着频率的增加从70.2%降低到14.7%。最后，在微波极化作用下，分子碰撞的空间取向和动能发生变化，概括为微波后极化效应（MWPPE）。MWPPE对温度、微波强度、微波频率和偏振模式的依赖性非常复杂。到底，

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Molecular Dynamics Research of Spatial Orientation and Kinetic Energy of Active Site Collision of Carnosine under Weak Microwave Irradiation

The molecular mechanism of the microwave nonthermal effect is still not clear. This work investigated the spatial orientation and kinetic energy of active site collision of carnosine, a natural bioactive dipeptide, under the weak microwave irradiation using the molecular dynamics simulation. Our results showed the influences of the temperature, microwave intensity, microwave frequency, and microwave polarization mode (linear polarization and circular polarization) on the spatial orientation and kinetic energy of active site collision of carnosine. First, under the constant intensity and frequency of linear polarization microwave irradiation, the increment of the collision probability between the 6N atom of carnosine and the 28H atom of the other carnosine at effective space angle decreases from 85.0% to 3.5% with increasing temperature. Second, with the increase of microwave intensity, the change of spatial orientation and kinetic energy becomes more and more significant. However, the change of circular polarization microwaves on the spatial orientation and kinetic energy of collision is weaker than that of linear polarization. Third, under the constant intensity of linear polarization microwave irradiation, the collision probability between the 6N atom and the 28H atom at effective space angle decreases from 70.2% to 14.7% with increasing frequency. Finally, under the microwave polarization, the spatial orientation and kinetic energy of molecular collision are changed, which is summarized as the microwave postpolarization effect (MWPPE). The dependence of MWPPE on temperature, microwave intensity, microwave frequency, and polarization mode is very complicated. In the end, this effect can provide a new insight into the molecular mechanism of the microwave nonthermal effect.

更新日期：2022-09-22

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