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This research aims to provide new information about the mechanical behavior of double-stranded DNA (dsDNA). For this purpose, a series of extended atomic resolution molecular dynamics (MD) simulations of DNA dodecamer is performed. The MD calculations are carried out using Generalized Born solvent-accessible surface area method and Langevin dynamics. The stress-strain curves of DNA obtained under various pulling rates and pulling angles are analyzed, and the role of pulling angle and velocity in determining biomechanical properties of short dsDNA is discussed. The results illustrate that how much the behavior of DNA under action of tensile forces could be complicated. By means of at base pair level analyses of the molecule conformation during the stretching processes, the structural stability of the DNA molecule subjected to the angled pulling with different pulling rates and different pathways to the dsDNA rupture are studied. The structural stability of dsDNA can be dependent on the pulling velocity and pulling angle. Whereas the DNA stability can decrease significantly with the reduction of pulling velocity, stretching the DNA under different angles has different unpredictable effects on its structural stability.

Keywords: Molecular Dynamics, Double-stranded DNA, Mechanical behavior, Stretching

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