Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymer-based drug delivery system: DFT, classical MD and Well-tempered Metadynamics simulations
Farzaneh Farzad, Hassan Hashemzadeh
Topics & Concepts
Metadynamicsvan der Waals forceStackingMolecular dynamicsDensity functional theoryAdsorptionBoron nitridePolyethylene glycolMaterials scienceComputational chemistryChemistryPhysical chemistryNanotechnologyOrganic chemistryMoleculeGraphene research and applicationsGraphene and Nanomaterials ApplicationsNanoparticle-Based Drug Delivery