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

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dc.contributor.advisorHollóczki, Oldamur
dc.contributor.advisorTibor, Kovács
dc.contributor.authorle tran thao, vy
dc.contributor.departmentDE--Természettudományi és Technológiai Kar--Kémiai Intézet
dc.date.accessioned2024-06-06T12:50:26Z
dc.date.available2024-06-06T12:50:26Z
dc.date.created2024-05-02
dc.description.abstractThe 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.
dc.description.coursechemistry
dc.description.degreeMSc/MA
dc.format.extent40
dc.identifier.urihttps://hdl.handle.net/2437/371060
dc.language.isoen
dc.rights.accessHozzáférhető a 2022 decemberi felsőoktatási törvénymódosítás értelmében.
dc.subjectMolecular dynamics simulations, Martini General Purpose Coarse-Grained Force Field, all-atom CHARMM force field, GROMACS
dc.subjectpolystyrene, biological bilayer membrane, cholesterol
dc.subject.dspaceChemistry
dc.titleComparison 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
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