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首页> 外文期刊>International Journal of High Speed Electronics and Systems: Devices, Integrated Circuits and Systems, Optical and Quantum Electronics >RESONANT TERAHERTZ SPECTROSCOPY OF BACTERIAL THIOREDOXIN IN WATER: SIMULATION AND EXPERIMENT
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RESONANT TERAHERTZ SPECTROSCOPY OF BACTERIAL THIOREDOXIN IN WATER: SIMULATION AND EXPERIMENT

机译：水中细菌硫氧还蛋白的共振TERAHERTZ谱：模拟和实验

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摘要

The experimental and computational study of bacterial thioredoxin, an E. coli protein, at THz frequencies is presented. The absorption spectrum of the entire protein in water was studied numerically in the terahertz range (0.1 – 2 THz). In our work, the initial X-ray molecular structure of thioredoxin was optimized using the molecular dynamical (MD) simulations at room temperature and atmospheric pressure. The effect of a liquid content of a bacterial cell was taken into account explicitly via the simulation of water molecules using the TIP3P water model. Using atomic trajectories from the room-temperature MD simulations, thioredoxin's THz vibrational spectrum and the absorption coefficient were calculated in a quasi harmonic approximation.For our terahertz transmission measurements, we used solutions of thioredoxin in distilled water obtained from Sigma. The experimental and simulated signatures are correlated and dominant peaks are close in frequencies. The results of this study demonstrate that terahertz spectroscopy is a promising tool in generating spectral data for cellular components of bio agents such as bacterial cells and spores.
机译：提出了细菌硫氧还蛋白（一种大肠杆菌蛋白）在太赫兹频率下的实验和计算研究。在太赫兹范围（0.1 – 2 THz）内对整个蛋白质在水中的吸收光谱进行了数值研究。在我们的工作中，使用在室温和大气压下的分子动力学（MD）模拟对硫氧还蛋白的初始X射线分子结构进行了优化。通过使用TIP3P水模型模拟水分子，明确考虑了细菌细胞液体含量的影响。利用室温MD模拟中的原子轨迹，以近似谐波近似的方式计算了硫氧还蛋白的THz振动谱和吸收系数，在太赫兹透射率测量中，我们使用了从Sigma获得的蒸馏水中的硫氧还蛋白溶液。实验和模拟信号相互关联，主峰的频率接近。这项研究的结果表明，太赫兹光谱法是一种有前途的工具，可用于为生物因子（例如细菌细胞和孢子）的细胞成分生成光谱数据。

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