Molecular Dynamics of Lysine Dendrigrafts in Methanol-Water Mixtures.

ABSTRACT: The molecular dynamics method was used to study the structure and properties of dendrigrafts of the first and second generations in methanol-water mixtures with various volume fractions of methanol. At a small volume fraction of methanol, the size and other properties of both dendrigrafts are very similar to those in pure water. A decrease in the dielectric constant of the mixed solvent with an increase in the methanol fraction leads to the penetration of counterions into the dendrigrafts and a reduction of the effective charge. This leads to a gradual collapse of dendrigrafts: a decrease in their size, and an increase in the internal density and the number of intramolecular hydrogen bonds inside them. At the same time, the number of solvent molecules inside the dendrigraft and the number

SUBMITTER: Fatullaev EI 

PROVIDER: S-EPMC9963150 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature