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Significant Role of DNA Backbone in Mediating the Transition Origin of Electronic Excitations of B-DNA - Implication from Long Range Corrected TDDFT and Quantified NTO Analysis | | Jian-Hao Li
; Jeng-Da Chai
; Guang-Yu Guo
; Michitoshi Hayashi
; | | Date: |
22 Nov 2011 | | Abstract: | We systematically investigate the possible complex transition origin of
electronic excitations of giant molecular systems by using the recently
proposed QNTO analysis [J.-H. Li, J.-D. Chai, G. Y. Guo and M. Hayashi, Chem.
Phys. Lett., 2011, 514, 362.] combined with long-range corrected TDDFT
calculations. Thymine (Thy) related excitations of biomolecule B-DNA are then
studied as examples, where the model systems have been constructed extracting
from the perfect or a X-ray crystal (PDB code 3BSE) B-DNA structure with at
least one Thy included. In the first part, we consider the systems composed of
a core molecular segment (e.g. Thy, di-Thy) and a surrounding physical/chemical
environment of interest (e.g. backbone, adjacent stacking nucleobases) and
examine how the excitation properties of the core vary in response to the
environment. We find that the orbitals contributed from DNA backbone and
surrounding nucleobases often participate in a transition of Thy-related
excitations affecting their composition, absorption energy, and oscillator
strength. In the second part, we take into account geometrically induced
variation of the excitation properties of various B-DNA segments, e.g. di-Thy,
dTpdT etc., obtained from different sources (ideal and 3BSE). It is found that
the transition origin of several Thy-related excitations of these segments is
sensitive to slight conformational variations, suggesting that DNA with thermal
motions in cells may from time to time exhibit very different photo-induced
physical and/or chemical processes. | | Source: | arXiv, 1111.5151 | | Services: | Forum | Review | PDF | Favorites | |
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