Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined polyurethanes and a ligand DOI Creative Commons

Maksymilian Szatko,

Weronika Forysiak, Sara Kozub

et al.

Published: April 29, 2024

The development of precision polymer synthesis has facilitated access to a diverse library abiotic structures, wherein chiral monomers are positioned at specific locations within macromolecule chains. These structures anticipated exhibit folding characteristics similar biotic macromolecules and possess comparable functionalities. However, the extensive sequence space numerous variables make selecting with desired function challenging. Therefore, revealing sequence-function dependencies developing practical tools necessary analyze their conformation molecular interactions. In this study, we investigate effect stereochemistry, which dictates spatial location backbone pendant groups, on interaction between sequence-defined oligourethanes bisphenol A ligands. Various methods explored receptor-like properties model oligomers ligand. accuracy dynamics simulations experimental techniques is assessed uncover impact discrete changes in stereochemical arrangements structure resulting complexes binding strength. Detailed computational investigations providing atomistic details show that formed demonstrate significant structural diversity depending stereocenters, thus affecting oligomer-ligand Among tested techniques, fluorescence spectroscopy data, fitted Stern-Volmer equation, consistently aligned calculations, validating developed simulation methodology. methodology opens way engineer functionality explore applications, e.g., as sensory materials.

Language: Английский

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined polyurethanes and a ligand DOI Creative Commons

Maksymilian Szatko,

Weronika Forysiak, Sara Kozub

et al.

Published: April 29, 2024

The development of precision polymer synthesis has facilitated access to a diverse library abiotic structures, wherein chiral monomers are positioned at specific locations within macromolecule chains. These structures anticipated exhibit folding characteristics similar biotic macromolecules and possess comparable functionalities. However, the extensive sequence space numerous variables make selecting with desired function challenging. Therefore, revealing sequence-function dependencies developing practical tools necessary analyze their conformation molecular interactions. In this study, we investigate effect stereochemistry, which dictates spatial location backbone pendant groups, on interaction between sequence-defined oligourethanes bisphenol A ligands. Various methods explored receptor-like properties model oligomers ligand. accuracy dynamics simulations experimental techniques is assessed uncover impact discrete changes in stereochemical arrangements structure resulting complexes binding strength. Detailed computational investigations providing atomistic details show that formed demonstrate significant structural diversity depending stereocenters, thus affecting oligomer-ligand Among tested techniques, fluorescence spectroscopy data, fitted Stern-Volmer equation, consistently aligned calculations, validating developed simulation methodology. methodology opens way engineer functionality explore applications, e.g., as sensory materials.

Language: Английский

Citations

1