Polypeptoids, or N-substituted glycines that mimic poly peptides, have recently gained traction due to a number of exciting applications including antimicrobial agents, anti-fouling materials, water oxidation electrocatalysts, bioimaging, and as drug carriers. Polypetoids have their side chains attached to the amide nitrogen of the backbone instead of one of the carbons. Lack of extensive hydrogen bonding and stereogenic centers in the aliphatic polyamide backbone is the most appealing property in polypeptoids. Moreover, their tunability with the presence of different side chains make them ideal model system to study different structural and functional properties. This study focuses on gaining molecular level understanding on the solvation of sequence-defined ionic block co-polymers using molecular simulations. The classical molecular dynamics (MD) simulations with a conventional force field (GAFF2) are used to investigate the structural and dynamical properties. Several different structural parameters have been examined to understand the different structural morphologies. Our preliminary results have shown the effect of the charge group on the size and shape of the peptoid structure. Moreover, the position of the charge group influences the different structural conformations from symmetric to asymmetric structures with single to multiple conformations in the sequence defined poly-peptoids. It is noteworthy that structures from a single charge group at the end and sequence without charge possess a single well-structured orientation with more symmetric and spherical like conformations. Furthermore, we can see well-defined structures with lower amount of variation with charge group progression towards hydrophobic segments in single and three charged series. The results of this work will be presented and discussed.

Computational Investigations of the solvation of sequence defined ionic peptoid block co-polymers

ACS Spring Meeting 2021

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