Molecular Dynamics Simulation Of The Interaction Between Molybdenum Diselenide And Biomolecules

In recent years,as a two-dimensional nanomaterial,Mo Se₂has been widely used in the fields of photocatalysis,energy storage,solid lubrication,microelectronics and optoelectronics due to its special crystal structure and excellent thermodynamic properties.At the same time,it is greatly applied and developed in material modification and preparation of new functional materials.With the development of science and technology,people have an urgent hope for the improvement of medical level,and it is of great significance to develop more efficient and safer bio-nanomaterials.Molecular dynamics simulation is a kind of virtual experiment carried out with the help of computer software and according to the guidance of actual theory.The result is often highly consistent with that obtained from actual experiment,and has been widely recognized and applied.Therefore,the interaction between Mo Se₂and different biomolecules was studied based on molecular dynamics simulation.The conclusions of this paper are as follows:（1）In the adsorption of Mo Se₂with two different proteins,the different initial directions of the proteins and the types of amino acid residues on the contact surface affect the final adsorption results.After adsorption,the secondary structure of the protein was not significantly damaged.（2）The two DNAs with different initial orientations showed similar adsorption behaviors on the surface of Mo Se₂,and they were finally adsorbed on the surface of Mo Se₂in a vertical state.The van der Waals force plays a dominant role in the adsorption process.In addition,the interfacial water on the Mo Se₂surface also played an important role in the nanoscale dehumidification during the adsorption process.（3）The phospholipid molecules in the POPC membrane can be adsorbed on the surface of Mo Se₂,but the phospholipid molecules in the POPE membrane cannot be adsorbed.Through the calculation of the order parameter,the structural changes after the adsorption of the phospholipid membrane were found,which proved the cytotoxicity of Mo Se₂.