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The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and the formulation of an effective tight-binding model Hamiltonian. Charge transport is studied by computing transmission functions along the MD trajectories. Though G4-DNA is structurally more stable than double-stranded DNA (dsDNA), our results strongly suggest that the potential improvement of the electrical transport properties in the former is not necessarily related to an increased stability, but rather to the fact that G4 is able to explore in its conformational space a larger number of charge-transfer active conformations. This in turn is a result of the non-negligible interstrand matrix elements, which allow for additional charge transport pathways. The higher structural stability of G4 can however play an important role once the molecules are contacted by electrodes. In this case, G4 may experience weaker structural distortions than dsDNA and thus preserve to a higher degree its conduction properties.
We study the dynamics of a double-stranded DNA (dsDNA) segment, as a semiflexible polymer, in a shear flow, the strength of which is customarily expressed in terms of the dimensionless Weissenberg number Wi. Polymer chains in shear flows are well-kno
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution chemistry experime
We present a new method for calculating internal forces in DNA structures using coarse-grained models and demonstrate its utility with the oxDNA model. The instantaneous forces on individual nucleotides are explored and related to model potentials, a
Recent magnetic tweezers experiments have reported systematic deviations of the twist response of double-stranded DNA from the predictions of the twistable worm-like chain model. Here we show, by means of analytical results and computer simulations,
We define a generalised model for three-stranded DNA consisting of two chains of one type and a third chain of a different type. The DNA strands are modelled by random walks on the three-dimensional cubic lattice with different interactions between t