Characterization of Specific Ion Effects on PI(4,5)P₂ Clustering: Molecular Dynamics Simulations and Graph-Theoretic Analysis.

ABSTRACT: Numerous cellular functions mediated by phosphatidylinositol (4,5)-bisphosphate (PI(4,5)P₂; PIP₂) involve clustering of the lipid as well as colocalization with other lipids. Although the cation-mediated electrostatic interaction is regarded as the primary clustering mechanism, the ion-specific nature of the intermolecular network formation makes it challenging to characterize the clusters. Here we use all-atom molecular dynamics (MD) simulations of PIP₂ monolayers and graph-theoretic analysis to gain insight into the phenomenon. MD simulations reveal that the intermolecular interactions preferentially occur between specific cations and phosphate groups (P1, P4, and P5) of the inositol headgroup with better-matched kosmotropic/chaotropic characters consiste

SUBMITTER: Han K 

PROVIDER: S-EPMC7461730 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature