Molecular dynamics as a tool for unveiling protein-like folding behavior in urethane-based macromolecules: the effect of chain length on the secondary structure of oligourethanes.

ABSTRACT: Sequence-defined and stereocontrolled polymers represent an emerging class of macromolecules, offering the potential to design protein-like molecular architectures based on abiotic polymer backbones. These systems hold promise for applications requiring specific intermolecular interactions, which can be exploited, for instance, in catalysis or sensing. Realizing this potential necessitates a deeper understanding of their folding behavior beyond aqueous solutions, which resemble physiological conditions. In this study, the influence of chain length on the folding of model oligourethanes - comprising four, eight, and twelve monomer building blocks, is investigated in silico by molecular dynamics (MD) and experimentally using circular dichroism spectroscopy (CD). It is demonstrated tha

SUBMITTER: Witruk K 

PROVIDER: S-EPMC12501836 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature