【摘要】 突触间隙中的信息交流通过神经递质来完成，乙酰胆碱通过乙酰辅酶A与胆碱经乙酰胆碱转移酶(ChAT)催化合成，支配神经细胞的兴奋性冲动，维持脑部正常功能。胆碱通过氢键、范德瓦耳斯力与附近的氨基酸作用，生物大分子的谐振频率大多位于太赫兹频段。本文利用密度泛函理论计算，通过分析胆碱与酶蛋白活性位点的红外吸收谱，反映胆碱进入酶蛋白前后振动模态的变化，利用分子动力学模拟对太赫兹波对胆碱与ChAT的结合产生的影响进行了分析，结果表明特定频率的太赫兹波有利于乙酰胆碱的酶催化合成。更多还原

【Abstract】 The information exchange in synaptic cleft is completed by neurotransmitters. Acetylcholine is synthesized by acetyl coenzyme A and choline through acetyl choline transferase(ChAT) catalysis. It dominates excitatory impulses of nerve cells and maintains normal brain function. Choline interacts with nearby amino acids through hydrogen bonds and van der Waals forces, and the resonance frequency of biological macromolecules is mostly located in terahertz band. The density functional theory calculation was used to analyze the infrared absorption spectra of the active sites of choline and enzyme protein, reflecting the vibration mode change of choline before and after entering the enzyme protein. The effect of terahertz wave on the combination of choline and ChAT was analyzed by molecular dynamics simulation. The results showed that the terahertz wave at a specific frequency was conducive to the enzymatic synthesis of acetylcholine.更多还原