亲水性结构修饰的聚氨酯材料表面与凝血酶原的GLA domain相互作用的动力学模拟

Nowadays, biomedical materials research develops so quickly. However, the experimental evaluation for material's biocompatibility only can provide us with specific results, and it can't explain the clotting mechanism on the molecular level. As the most direct method of theoretically investigating the behaviors of complex molecular systems, molecular modeling is very suitable for the simulation and explanation of the protein-surface interactions. So we use the molecular modeling software, Discovery Studio 2.1 for the following research. We choose the GLA domain of prothrombin as research objects to simulate the system of protein and different hydrophilic structure grafted polyurethane surface interactions in the explicit solvent model. In addition, the system of undisturbed protein is simulated to represent the natural behavior due to compared with other interaction systems. By comparing the relevant data (RMSD, the deformation of dihedral angle and interaction energy), we can obtain the polyurethane surface which most maintaining the natural behavior of protein as well as the relationship of surface properties and protein interaction. It also can provide a theoretical basis for designing better anti-clotting biomaterials.