Quantifying Dynamical Heterogeneity Length Scales of Interface Water across Model Membrane Phase Transition

TL;DR

This study uses molecular dynamics simulations to quantify how the heterogeneity length scales of interface water change across membrane phase transitions, revealing their relation to membrane ripple size and dynamics.

Contribution

It introduces a novel approach to measure interface water heterogeneity length scales and links these to membrane phase behavior and ripple size.

Findings

Interface water heterogeneity scales grow significantly during phase transition.

Heterogeneity follows activated dynamical scaling within the gel phase.

Correlations between water heterogeneity and membrane phases are quantified.

Abstract

All-atom molecular dynamics simulations of 1,2-dimyristoyl-sn-glycerol-3-phosphocholine lipid membranes reveal a membrane phase transition dictated drastic growth in the interface water (IW) heterogeneity length scales. It acts as an alternate probe to capture the ripple size of the membrane and follows an activated dynamical scaling with the relaxation time scale solely within the gel phase. The results quantify the mostly unknown correlations between the spatio-temporal scales of the IW and membranes at various phases under physiological and supercooled condition