Role of pKA in Charge Regulation and Conformation of Various Peptide Sequences.

ABSTRACT: Peptides containing amino acids with ionisable side chains represent a typical example of weak ampholytes, that is, molecules with multiple titratable acid and base groups, which generally exhibit charge regulating properties upon changes in pH. Charged groups on an ampholyte interact electrostatically with each other, and their interaction is coupled to conformation of the (macro)molecule, resulting in a complex feedback loop. Their charge-regulating properties are primarily determined by the pKA of individual ionisable side-chains, modulated by electrostatic interactions between the charged groups. The latter is determined by the amino acid sequence in the peptide chain. In our previous work we introduced a simple coarse-grained model of a flexible peptide. We validated it against experi

SUBMITTER: Lunkad R 

PROVIDER: S-EPMC7827592 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature