A coil-to-globule transition capable coarse-grained model for poly(N-isopropylacrylamide)

Abstract

We present a model for mesoscopic molecular dynamics simulations of poly(N-isopropyl-acrylamide) (pNIPAM).

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

“…In this respect, the use of accurate coarse-grained models which allow extended simulation times appears to be particularly promising, as recently shown for the PNIPAM coil-to-globule transition at ambient pressure. 56 Finally, it is important to stress that the behavior of R G with increasing pressure along the T = 303 K isotherm, corresponding to a pressure-induced rehydration of the globular conformation (Fig. 1A and 2A), is analogous to the P-induced denaturation of globular proteins.…”

Versatile Approach to Well-Defined Oligofluorenes and Polyfluorenes with Low Dispersity

“…Temperature-dependent absorption and emission measurements in the mTHF solution confirmed the expected increase of the critical transition temperature from the amorphous phase to the β-phase as a function of the number of repeat units according to the Sanchez model. We note that only few studies exist on the coil-to-globule transition for more rigid polymers, while there is an abundance of studies on flexible polymers. − A major difference of more rigid polymers is that they first expand before collapsing, as evidenced by the bathochromic shift of the transition energies. This behavior has been predicted in simulations yet is not always appreciated in the community.…”

Control of polymer–protein interactions by tuning the composition and length of polymer chains

“…Thus, by setting an elastic bond between two terminal beads, we constrain the end-to-end distance for the hydrophobic oligomer [T] x as a value close to that of the PNIPAm [N] x with the same degree of polymerization, in order to eliminate the impact from the intra-chain hydrophobic collapse and ensure the oligomer in the swelling state. In the modeling wise, we take the Martini force field developed for PNIPAm from Pe ´rez-Ramı ´rez's work, 50 where the CG NIPAm monomer comprises 5 beads. (See details in the ESI †) The TBAm monomer is structurally similar to the NIPAm, except for bearing one more methyl group.…”