Modeling Solution Behavior of Poly(N-isopropylacrylamide): A Comparison between Water Models.

ABSTRACT: Water is known to play a fundamental role in determining the structure and functionality of macromolecules. The same crucial contribution is also found in the in silico description of polymer aqueous solutions. In this work, we exploit the widely investigated synthetic polymer poly(N-isopropylacrylamide) (PNIPAM) to understand the effect of the adopted water model on its solution behavior and to refine the computational setup. By means of atomistic molecular dynamics simulations, we perform a comparative study of PNIPAM aqueous solution using two advanced water models: TIP4P/2005 and TIP4P/Ice. The conformation and hydration features of an atactic 30-mer at infinite dilution are probed at a range of temperature and pressure suitable to detect the coil-to-globule transition and to ma

SUBMITTER: Tavagnacco L 

PROVIDER: S-EPMC9150113 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature