Structural Dynamics of Neighboring Water Molecules of N-Isopropylacrylamide Pentamer.

ABSTRACT: Poly(N-isopropylacrylamide) (PNIPAM) is a popular polymer widely used in smart hydrogel synthesis due to its thermo-responsive behavior in aqueous medium. Aqueous PNIPAM hydrogels can reversibly swell and collapse below and above their lower critical solution temperature (LCST), respectively. The present work used molecular dynamics simulations to explore the behavior of water molecules surrounding the side chains of a NIPAM pentamer in response to temperature changes (273-353 K range) near its experimental LCST (305 K). Results suggest a strong inverse correlation of temperature with water density and hydrophobic hydration character of the first coordination shell around the isopropyl groups. Integrity of the first and second coordination shells is further characterized by polygon ring an

SUBMITTER: Custodio KKS 

PROVIDER: S-EPMC6990436 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature