Molecular dynamics study of phospholipid biomacromolecules using a coarse-grained model

摘要

We studied the phospholipid molecule structure, rigidity, rotary mobility and micelle aggregation process using a coarsegrained (CG) model. It was found that the phospholipid structure can be presented as a spring with a rigidity of 27.68 kN/m. The rotational frequency of such molecule equals to 0.9 GHz at the temperature of 293 K and increases up to 1.2 GHz at 309K. At the constant temperature the micelle aggregation time does not depend on number of interacting molecules. Along with the temperature increase, the aggregation time decreases. At lower temperatures the assembly process depends on distance between the adjacent molecules.