Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations
Aristotelis P. Sgouros, Stefan Knippenberg, Maxime Guillaume, Doros N. Theodorou
Abstract
umbrella sampling as a function of its position relative to the poly-zwitterion-covered surface. The aforementioned observables lead to important insights regarding the conformational tendencies of grafted polyzwitterions and their antifouling properties.
Topics & Concepts
Dissipative particle dynamicsMesoscopic physicsMolecular dynamicsZwitterionPolymerForce field (fiction)Materials sciencePotential of mean forceChemical physicsAqueous solutionMultiscale modelingStatistical physicsNanotechnologyComputational chemistryChemistryPhysicsPhysical chemistryMoleculeComposite materialQuantum mechanicsOrganic chemistryPolymer Surface Interaction StudiesMarine Biology and Environmental ChemistryDendrimers and Hyperbranched Polymers