Acid-Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers.

ABSTRACT: Peptide amphiphiles are a class of molecules that can self-assemble into a variety of supramolecular structures, including high-aspect-ratio nanofibers. It is challenging to model and predict the charges in these supramolecular nanofibers because the ionization state of the peptides are not fixed but liable to change due to the acid-base equilibrium that is coupled to the structural organization of the peptide amphiphile molecules. Here, we have developed a theoretical model to describe and predict the amount of charge found on self-assembled peptide amphiphiles as a function of pH and ion concentration. In particular, we computed the amount of charge of peptide amphiphiles nanofibers with the sequence C ₁₆ - V ₂ A ₂ E ₂

SUBMITTER: Nap RJ 

PROVIDER: S-EPMC8965714 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature