Study on polymerization of methyl methacrylate in water-solvent mixtures

Samatha, P.; Krishnamurti, N.

doi:10.1002/(sici)1097-4628(19971114)66:7<1419::aid-app21>3.0.co;2-w

Cited by 2 publications

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“…As shorter oligomers, the RHPs will be soluble, because even MMA, one of the more hydrophobic monomers in our polymer, is soluble at extremely low degrees of polymerization. 42 Therefore, based on the simulation results, most compositions of RHPs with a degree of polymerization of 20 appear to be near the energetic cliff for compact globule formation, while 50mers in the same windows are nearly all compact and more uniform in density. RHP Responses to Force-Induced Unfolding.…”

Section: ■ Results and Discussionmentioning

confidence: 90%

“…For 20mers, some sequence conformations formed denser assemblies, while others remained extended, indicating a stochastic compactification with close energetic competition between the entropic cost of limiting mobility in a compact globule and the enthalpic surface energy penalty of exposing hydrophobic monomers to an aqueous environment. As shorter oligomers, the RHPs will be soluble, because even MMA, one of the more hydrophobic monomers in our polymer, is soluble at extremely low degrees of polymerization . Therefore, based on the simulation results, most compositions of RHPs with a degree of polymerization of 20 appear to be near the energetic cliff for compact globule formation, while 50mers in the same windows are nearly all compact and more uniform in density.…”

Section: Results and Discussionmentioning

confidence: 93%

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Forced Unfolding of Protein-Inspired Single-Chain Random Heteropolymers

2022

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Synthetic random heteropolymers (RHPs) with high chemical heterogeneity can self-assemble into single-chain nanoparticles that exhibit features reminiscent of natural proteins, such as conformational polymorphism. Using all-atom molecular dynamics simulations, this work investigates the structure and single-chain mechanical unfolding of a library of four-component RHPs in water, studying the effects of sequence, composition, configuration, and molecular weight. Results show that compactified RHPs can have highly dynamic unfolding behaviors, which are dominated by complex side-chain interactions and prove markedly different from their homopolymer counterparts. For a given sequence, an RHP's native backbone conformation can strongly impact its unfolding response, hinting at the importance of topological design in the nanoscale mechanics of heteropolymers. In addition, we identify enthalpically driven reconfiguration upon unfolding, observing a solvent-shielding protection mechanism similar to protein stabilization by PEGylation. This work provides the first computational evidence for the force-induced unfolding of protein-inspired multicomponent heteropolymers.

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Section: ■ Results and Discussionmentioning

confidence: 90%

Section: Results and Discussionmentioning

confidence: 93%