Comparison of a MARTINI General Purpose Coarse – Grained and an All – Atom Force Field for Molecular Dynamics Simulations to Examine the Effects of Plastic Waste Nanoparticles on Biological Membranes

Hollóczki, OldamurTibor, Kovácsle tran thao, vy2024-06-062024-06-062024-05-02https://hdl.handle.net/2437/371060The study sheds important light on how polymer nanoparticles—more especially, polystyrene interacts with biological membranes. The polystyrene behavior in lipid bilayers was successfully assessed using both MARTINI Coarse-Grained and All-atom CHARMM36 force fields, demonstrating the influence of cholesterol on membrane dynamics and polystyrene integration. The stability of polystyrene's insertion into the DPPC membrane, as well as cholesterol's impact on membrane arrangement, highlight how intricate these interactions are. Moreover, the results concerning PS conformational flexibility, especially when cholesterol is present, provide insight into the complex dynamics of polystyrene in the membrane environment.40enMolecular dynamics simulations, Martini General Purpose Coarse-Grained Force Field, all-atom CHARMM force field, GROMACSpolystyrene, biological bilayer membrane, cholesterolComparison of a MARTINI General Purpose Coarse – Grained and an All – Atom Force Field for Molecular Dynamics Simulations to Examine the Effects of Plastic Waste Nanoparticles on Biological MembranesChemistryHozzáférhető a 2022 decemberi felsőoktatási törvénymódosítás értelmében.