Prediction of DNA far-IR absorption spectra based on normal mode analysis

摘要: We present a computational method which couples normal mode analysis in internal coordinates of molecule with very far IR spectroscopy. The analytical expression for the dependence absorption on frequency incorporates frequencies and optical activities each mode. In order to predict far-IR spectra we evaluate activity This is determined by vibration amplitude dipole moment produced calculated modes DNA double-helical fragments (dA)12 · (dT)12 (dA-dT)6 evaluated their activities. These were found be sensitive base-pair sequence. positions resonance peaks spectrum are good agreement those obtained Fourier transform spectroscopy (Powell JW et al. 1987 Phys Rev A 35: 3929–3939).