All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl methacrylate) Brushes.

ABSTRACT: Modeling polymer brushes is essential for understanding their complex behavior at surfaces and interfaces, enabling the design of materials with tunable properties. We present a computational protocol to model polymer brushes composed of grafted, brush-like chains of the charged polymer poly(N,N-dimethylaminoethyl methacrylate) (p(DMAEMA)) using an all-atom representation that captures detailed molecular interactions and structural properties. The approach is flexible and non-grid-based and allows for randomized strand configurations and the incorporation of periodic boundary conditions, enabling the construction of asymmetric polymer brush setups. An atactic p(DMAEMA) configuration is demonstrated as an example, though the protocol can be readily adapted to construct other b

SUBMITTER: Tippner S 

PROVIDER: S-EPMC11848925 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature