Gui-xiu Wang, Xiao-yan Ma, Jian-ping Wang. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 563-570. doi: 10.1088/1674-0068/22/06/563-570
Citation: Gui-xiu Wang, Xiao-yan Ma, Jian-ping Wang. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 563-570. doi: 10.1088/1674-0068/22/06/563-570

Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs

doi: 10.1088/1674-0068/22/06/563-570
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20773136 andNo.30870591), the National High-Tech Research and Development Program of China (No.2007AA02Z139),and the Hundred Talent Fund of the Chinese Academy of Sciences.
  • Received Date: 2009-08-05
  • Changes of molecular structure and associated charge distributions, and changes of anhar-monic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functional theory level. Through examination of the NH2, N-H, and C=O stretching vibrational modes that are involved in the multiple H-bonds in the base pairs, sensitivity of their diagonal and off-diagonal anharmonicities, as well as anharmonic vibrational couplings, to the structure change are predicted. Our results re-veal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.
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Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs

doi: 10.1088/1674-0068/22/06/563-570
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20773136 andNo.30870591), the National High-Tech Research and Development Program of China (No.2007AA02Z139),and the Hundred Talent Fund of the Chinese Academy of Sciences.

Abstract: Changes of molecular structure and associated charge distributions, and changes of anhar-monic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functional theory level. Through examination of the NH2, N-H, and C=O stretching vibrational modes that are involved in the multiple H-bonds in the base pairs, sensitivity of their diagonal and off-diagonal anharmonicities, as well as anharmonic vibrational couplings, to the structure change are predicted. Our results re-veal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.

Gui-xiu Wang, Xiao-yan Ma, Jian-ping Wang. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 563-570. doi: 10.1088/1674-0068/22/06/563-570
Citation: Gui-xiu Wang, Xiao-yan Ma, Jian-ping Wang. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 563-570. doi: 10.1088/1674-0068/22/06/563-570

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