Аннотация: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 drugdelivery systems. Molecular dynamics (MD) is common approach to simulate interactions between solventand macromolecules and to describe conformational transitions. Previous MD studies of PNIPAM-watersystem focused on coil-to-globule transition. In present work, the opposite process—dissolution of PNIPAMmolecule in water, is simulated using full atomic MD with reactive force field. The method developed in presentwork is promising for modelling complex processes involving thermoresponsive polymers in solutions.
