【摘 要】
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Terahertz(THz)spectra of Alanine polypeptides with different chain lengths and different conformations were investigated by all-atom molecular dynamics(MD)simulations with explictit water.THz absorpti
【机 构】
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Key Laboratory of Multi-Scale Manufacturing Technology,Chongqing Institute of Green and Intelligent
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Terahertz(THz)spectra of Alanine polypeptides with different chain lengths and different conformations were investigated by all-atom molecular dynamics(MD)simulations with explictit water.THz absorption spectra of Alanine polypeptides were calculated based on quasi-harmonic approximation [1] and the Kramers-Heisenberg dielectric function.Simulation results indicate both the chain length and the conformation have significant influences on THz spectra of Alanine polypeptides.With the increase of chain length,the average THz absorption intensity increases and the characteristic frequency has a blue shift.Comparing to the coiled polypeptide,the THz spectra of helical one shows more concentrated and stronger absortion peaks.
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