title: Molecular dynamics study and electronic structure evolution of a DNA duplex d(CCCGATCGGG)2.
abstract: The molecular dynamics simulations and electronic structure evolution of a A-DNA decamer, d(CCCGATCGGG)(2), in the presence and absence of [Co(NH(3))(6)](3+) ions have been investigated. In both cases, the results of 2.5 ns MD simulation indicate a A-DNA→B-DNA transition. Ab initio DFT calculations were performed on a series of conformations representing the A→B transitions to reveal the dynamical behavior of the electronic structure of the decamer. The results suggest that the conformational parameters as well as the surrounding environment have no direct correlation with the electronic structures. Instead, the thermal fluctuations play an important role in the electronic structure of the present DNA system.
authors.affiliation: Department of Solid State Physics, Indian Association for the Cultivation of Science, Kolkata 700032, India.
authors.forename: Basab
authors.initials: B
authors.lastname: Chattopadhyay
authors.forename: Monika
authors.initials: M
authors.lastname: Mukherjee
mesh_terms: D001483:Base Sequence; D003035:Cobalt / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009838:Oligodeoxyribonucleotides / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009838:Oligodeoxyribonucleotides; D003035:Cobalt