Abstract
Density functional calculations with B3LYP/aug-cc-pVDZ level of theory suggest that the vertical ionization energy (VIE) is minimum for 0° orientation angle of guanine-cytosine (GC). n (. n=. 2-6) base pairs, and maximum at around 30°, which is close to the natural base orientation angle (36°) in DNA. As the (GC). n cluster size is increased, the VIE value is decreased substantially from n=. 1 to n=. 3 (7.23-5.76. eV) followed by a less dramatic decrease for larger n values. In each cationic (GC). n cluster, the charge distribution among the G bases shows a pattern that depends upon odd or even number of base pairs in the cluster. At a very low temperature, when the orientation angle is frozen to its equilibrium value (around 36°), the CT rate is expected to drop significantly (large VIE value) in comparison with the rates at higher temperatures when small orientation angles are accessible with lower VIE values.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 67-70 |
| Number of pages | 4 |
| Journal | Computational and Theoretical Chemistry |
| Volume | 1047 |
| DOIs | |
| State | Published - Nov 1 2014 |
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All Science Journal Classification (ASJC) codes
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry
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Effect of guanine-cytosine base pair orientation and cluster size on ionization energy and charge distribution : A theoretical study. / Khan, Arshad.
In: Computational and Theoretical Chemistry, Vol. 1047, 01.11.2014, p. 67-70.Research output: Contribution to journal › Article
TY - JOUR
T1 - Effect of guanine-cytosine base pair orientation and cluster size on ionization energy and charge distribution
T2 - A theoretical study
AU - Khan, Arshad
PY - 2014/11/1
Y1 - 2014/11/1
N2 - Density functional calculations with B3LYP/aug-cc-pVDZ level of theory suggest that the vertical ionization energy (VIE) is minimum for 0° orientation angle of guanine-cytosine (GC). n (. n=. 2-6) base pairs, and maximum at around 30°, which is close to the natural base orientation angle (36°) in DNA. As the (GC). n cluster size is increased, the VIE value is decreased substantially from n=. 1 to n=. 3 (7.23-5.76. eV) followed by a less dramatic decrease for larger n values. In each cationic (GC). n cluster, the charge distribution among the G bases shows a pattern that depends upon odd or even number of base pairs in the cluster. At a very low temperature, when the orientation angle is frozen to its equilibrium value (around 36°), the CT rate is expected to drop significantly (large VIE value) in comparison with the rates at higher temperatures when small orientation angles are accessible with lower VIE values.
AB - Density functional calculations with B3LYP/aug-cc-pVDZ level of theory suggest that the vertical ionization energy (VIE) is minimum for 0° orientation angle of guanine-cytosine (GC). n (. n=. 2-6) base pairs, and maximum at around 30°, which is close to the natural base orientation angle (36°) in DNA. As the (GC). n cluster size is increased, the VIE value is decreased substantially from n=. 1 to n=. 3 (7.23-5.76. eV) followed by a less dramatic decrease for larger n values. In each cationic (GC). n cluster, the charge distribution among the G bases shows a pattern that depends upon odd or even number of base pairs in the cluster. At a very low temperature, when the orientation angle is frozen to its equilibrium value (around 36°), the CT rate is expected to drop significantly (large VIE value) in comparison with the rates at higher temperatures when small orientation angles are accessible with lower VIE values.
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U2 - 10.1016/j.comptc.2014.08.018
DO - 10.1016/j.comptc.2014.08.018
M3 - Article
AN - SCOPUS:84908418630
VL - 1047
SP - 67
EP - 70
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -