▎ 摘　　要

NOVELTY - Surface adsorption method based on molecular dynamics for simulation of DNA on graphene oxide (GO) surface involves (a) designing DNA molecules of different lengths, constructing GO structure based on Shi-Tu model, constructing initial model of DNA and GO adsorption system according to preset random structure, filling with water molecules, and adding sodium ions according to net charge of DNA and GO adsorption system to make DNA and GO adsorption system electrically neutral, (b) subjecting the initial model of DNA and GO adsorption system to energy minimization, (d) using energy minimization system to limit DNA molecule with harmonic potential, and using NPT ensemble to simulate equilibrium phase, (e) performing molecular dynamics simulation using the NVT ensemble for the equilibrium phase simulation, and obtaining snapshot and track of the effect of DNA and GO adsorption system, and (f) calculating kinetic information of each substance in adsorption system. USE - As surface adsorption method based on molecular dynamics for simulation of DNA on GO surface. ADVANTAGE - The method simulates kinetic process of DNA molecule adsorption on the surface of GO by molecular dynamics method, deeply understands the interaction mechanism between the two during the adsorption process, and provides theoretical basis and microscopic details for designing DNA/graphene oxide functional materials at the molecular level, contributes to the development of more efficient graphene oxide biosensors, and promotes design and development of such functional composite materials. DETAILED DESCRIPTION - Surface adsorption method based on molecular dynamics for simulation of DNA on graphene oxide (GO) surface involves (a) according to AMBER software to construct DNA molecular structure, designing DNA molecules of different lengths, constructing GO structure based on Shi-Tu model, constructing initial model of DNA and GO adsorption system according to preset random structure, after determining size of simulated periodic box, filling with water molecules, and adding sodium ions according to net charge of DNA and GO adsorption system to make DNA and GO adsorption system electrically neutral, (b) subjecting the initial model of DNA and GO adsorption system to energy minimization using steepest descent method and cg conjugate gradient method to obtain an energy minimization system, (d) using energy minimization system to limit DNA molecule with harmonic potential, and using NPT ensemble to simulate equilibrium phase, (e) performing molecular dynamics simulation using the NVT ensemble for the equilibrium phase simulation, and obtaining snapshot and track of the effect of DNA and GO adsorption system, and (f) based on snapshots and trajectories of interaction results, obtaining adsorption system and molecular structure changes, and calculating kinetic information of each substance in adsorption system of DNA and GO during the simulation process.