Paper Citing NAMD - Abstract
Du, Hongbo; Qian, Xianghong
Molecular Dynamics Simulations of PNIPAM-co-PEGMA Copolymer Hydrophilic to Hydrophobic Transition in NaCl Solution
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 49:1112-1122, AUG 1 2011
Classical molecular dynamics simulations were carried out to investigate the hydrophilic to hydrophobic transition of PNIPAM-co-PEGMA close to its lower critical solution temperature (LCST) in 1 M NaCl solution. PNIPAM-co-PEGMA is a copolymer of poly(N-isopropylacrylamide) (PNIPAM) and poly(ethylene glycol) methacrylate (PEGMA). The copolymer consists of 38 monomer units of NIPAM with two PEGMA chains attached to the PNIAPM backbone. The PNIPAM-co-PEGMA was observed to go through the hydrophilic-hydrophobic conformational change for simulations at temperature slightly above its LCST. Na(+) ions were found to bind strongly and directly with amide O, even more strongly with the O atoms on PEGAMS chains, whereas Cl(-) ions only exhibit weak interaction with the polymer. Significantly a novel caged stable metal-organic complex involving a Na(+) ion coordinated by six O atoms from the copolymer was observed after the PNIPAM-co-PEGMA copolymer went through conformational transition to form a hydrophobic folded structure. (C) 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 1112-1122, 2011
