Elsevier, Chemical Physics Letters, 1-3(439), p. 162-165
DOI: 10.1016/j.cplett.2007.03.066
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The electronic coupling for hole transfer between guanine bases G in the DNA duplex (GT) 6 GTG(TG) 6 is studied using a QM/MD approach. The coupling V is calculated for 10 thousand snapshots within the two-and multistate state Generalized Mulliken–Hush model. We find that the two-state scheme considerably underestimates the rate of the hole transfer within the p stack. Moreover, the probability distributions computed with the two-and multistate schemes are quite different. It has been found that large fluctuations of V 2 , which are at least an order of magnitude larger than its average value, occur roughly every 1 ps.