Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure.

ABSTRACT: By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we provide microscopic insights into poly(N-isopropylacrylamide) (PNIPAM) coil-to-globule transition addressing the roles played by both temperature and pressure. We detect a coil-to-globule transition up to large pressures, showing a reentrant behavior of the critical temperature with increasing pressure in agreement with experimental observations. Furthermore, again confirming the experimental findings, we report the existence at high pressures of a new kind of globular state. It is characterized by a more structured hydration shell that is closer to PNIPAM hydrophobic domains, as compared to the globular state observed at atmospheric pressure. Our results highlight that temperature and pressur

SUBMITTER: Tavagnacco L 

PROVIDER: S-EPMC8247264 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature