This paper presents a numerical study of the dynamics of DNA double helix breakage under the influence of external forces using the Peyrard–Bishop–Dauxois (PBD) model. The PBD model represents DNA as a chain of nonlinearly coupled oscillators, which makes it possible to analyze the processes of melting and mechanical denaturation. The main focus is on cases where an external force is applied to the terminal or central site of a DNA molecule, simulating stretching at a constant rate. The critical force required to break hydrogen bonds, which depends on the point of application of the force, is calculated. It is found that the denaturation process occurs stepwise, with characteristic peaks in the force-time graphs. The phenomenon of hysteresis under periodic exposure to external forces is also studied, which is important for understanding energy losses and heating of the system.

one dimension molecular dynamics, steered molecular dynamics, DNA, Peyrard–Bishop–Dauxois (PBD) model

Mathematical modelling in actual problems of science and technics