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Article Abstract
We combined classical molecular dynamics (MD) simulation with ab initio calculations to study the electronic structure evolution of DNA during its conformation transition process. By using MD simulation, we obtained the conformation transition trajectory of an oligonucleotide poly(dC)-poly(dG), from which we selected a series of representative conformations and then performed ab initio calculations for these conformations to reveal their electronic structures. Counterintuitively, the results indicate that during the conformation transition process of DNA, thermal fluctuation plays a more important role than global conformation parameters in affecting the electronic structure of DNA.
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