Molecular Dynamics Modelling of Poly(N-Isopropylacrylamide) Dissolution in Water

Poly(N-Isopropylacrylamide) (PNIPAM) is one of the most studied thermoresponsive polymers. PNIPAM is of significant interest because of its biomedical applications, such as tissue engineering and drug delivery systems. Molecular dynamics (MD) is common approach to simulate interactions between solvent and macromolecules and to describe conformational transitions. Previous MD studies of PNIPAM-water system focused on coil-to-globule transition. In present work, the opposite process—dissolution of PNIPAM molecule in water, is simulated using full atomic MD with reactive force field. The method developed in present work is promising for modelling complex processes involving thermoresponsive polymers in solutions.