Abstract
Polypeptoids are N-substituted glycine polymers, which differ from peptides in the placement of the side chain on the amide nitrogen rather than the Cα carbon. A peptoid with a chiral side chain containing both an aromatic group and carboxylic acid has a structure that responds to pH changes. All-atom molecular dynamics simulations using a force field specifically tuned for peptoids were carried out with an advanced sampling method for the peptoid (S)-N-(1-carboxy-2-phenylethyl)glycine in the high and low pH limits. The simulations show that the structure changes from mostly cis amide bonds at low pH to mostly trans bonds at high pH. The structural changes are driven by side chain-backbone hydrogen bonds at low pH and side chain repulsions and increased water contact at high pH.
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