Modeling Method And Electroporation Properties Of Lipid Bilayer Membrane Based On Coarse Particle Molecular

The lipid bilayer membrane is a major component of cells and intracellular membranes in all organisms and is essential for biological processes such as cell signaling and protein function.In addition to its physiological significance,lipid bilayers are now used to create devices for targeted delivery of proteins,nucleic acids and drugs in the treatment of a variety of diseases.A tool in computer technology allows researchers to visualize the structure and function of lipid bilayers at the molecular level,which helps to increase the speed of progress in these areas.The DPD force field DOPC lipid bilayer membrane model can provide a basis for the study of the interaction of graphene nanomaterials and lipid bilayer membranes.Firstly,the research background and significance of erythrocyte lipid bilayer were introduced.The research status of erythrocyte lipid bilayer at home and abroad was summarized and analyzed.The basic principles,calculation process and related aspects of molecular dynamics(MD)were summarized.This thesis introduced the basic theory and mechanism of Martini and dissipative particle dynamics of erythrocyte lipid bilayer;summarized PACKMOL,Moltermplate,LAMMPS and OVITO molecular simulation software used in lipid bilayer membrane simulation modeling.Secondly,the setting of parameters is convenient,since the unit used in the Martini force field is the actual physical unit in the process of modeling.The unit of DPD is reduced,and the parameter setting involves more experimental and theoretical research.Based on the Martini DPPC lipid model,the appropriate measurement unit and simulation parameters were choosen for the DPD DOPC lipid.The units and criteria for key parameters are summarized.This thesis wrote script files that conform to the PACKMOL and Moltemplate syntax formats to generate the system simulation data files needed for the simulation.Finally,the starting point and temperature of MD calculation were selected,and the MD simulation analysis of Martini DPPC lipid bilayer self-assembly and electroporation was carried out,the NVT ensemble and electroporation of the DPD DOPC lipid bilayer were simulated and analyzed.Based on Martini,the simulation parameters and unit scale of the DPD DOPC model are calibrated.Based on the coarse-grained molecular dynamics(GCMD),this thesis studies the modeling method of lipid bilayer with water as solvent,which aims to provide an efficient modeling method for different initial states of lipid bilayer and expands the time scale and improves the computational efficiency of MD simulation.The self-assembly of the lipid bilayer membrane under the Martini force field is simulated,and the curve of the radial distribution function(RDF)analysis is given.Further,the basical parameter settings and calibration of DPD and the Martini force field are studied.In order to explore the interaction between lipid bilayer membrane and nanomaterials,an efficient modeling method is provided.This thesis provides a basical theory for the application of coarse-grained molecular dynamics in biomedical and other related fields,by analyzing the relationship between the different properties of the electroporation of the lipid bilayer under electric field,the coarse-grained molecules will be used in the future.