Molecular dynamics simulations of amino acid adsorption and transport at the acetonitrile-water-silica interface: the role of side chains.

ABSTRACT: The solvation and transport of amino acid residues at liquid-solid interfaces have great importance for understanding the mechanism of separation of biomolecules in liquid chromatography. This study uses umbrella sampling molecular dynamics simulations to study the adsorption and transport of three amino acid molecules with different side chains (phenylalanine (Phe), leucine (Leu) and glutamine (Gln)) at the silica-water-acetonitrile interface in liquid chromatography. Free energy analysis shows that the Gln molecule has stronger binding affinity than the other two molecules, indicating the side chain polarity may play a primary role in adsorption at the liquid-solid interface. The Phe molecule with a phenyl side chain exhibits stronger adsorption free energy than Leu with a non-polar side

SUBMITTER: Wang YP 

PROVIDER: S-EPMC9034086 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature