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- W2000976586 abstract "A hybrid Car–Parrinello QM/MM molecular dynamics simulation has been carried out for the Watson–Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. The resulting trajectory is analyzed putting emphasis on the N–H⋯N hydrogen bond geometry. Using an empirical correlation between the N⋯N-distance and the fundamental NH-stretching frequency, the time-dependence of this energy gap along the trajectory is obtained. From the gap-correlation function we determine the infrared absorption spectrum using lineshape theory in combination with a multimode oscillator model. The obtained average transition frequency and the width of the spectrum are in reasonable agreement with recent experimental data." @default.
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- W2000976586 date "2008-10-01" @default.
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- W2000976586 title "QM/MM lineshape simulation of the hydrogen-bonded uracil NH stretching vibration of the adenine:uracil base pair in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si7.gif display=inline overflow=scroll><mml:mrow><mml:msub><mml:mrow><mml:mtext>CDCl</mml:mtext></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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- W2000976586 doi "https://doi.org/10.1016/j.cplett.2008.09.024" @default.
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