Dynamic Implicit-Solvent Coarse-Grained Models of Lipid Bilayer Membranes : Fluctuating Hydrodynamics Thermostat

TL;DR

This paper introduces a fluctuating hydrodynamics thermostat for implicit-solvent coarse-grained lipid bilayer simulations, capturing essential dynamical correlations missing in traditional Langevin dynamics, thereby enabling more accurate studies of lipid membrane dynamics.

Contribution

A novel fluctuating hydrodynamics thermostat that couples coarse-grained lipid models to a stochastic continuum field, improving the simulation of lipid bilayer dynamics.

Findings

Captures important dynamical correlations in lipid bilayer simulations.

Shows improved accuracy over Langevin dynamics in lipid diffusivity and flow.

Applicable to both planar bilayers and vesicles.

Abstract

Many coarse-grained models have been developed for equilibrium studies of lipid bilayer membranes. To achieve in simulations access to length-scales and time-scales difficult to attain in fully atomistic molecular dynamics, these coarse-grained models provide a reduced description of the molecular degrees of freedom and often remove entirely representation of the solvent degrees of freedom. In such implicit-solvent models the solvent contributions are treated through effective interaction terms within an effective potential for the free energy. For investigations of kinetics, Langevin dynamics is often used. However, for many dynamical processes within bilayers this approach is insufficient since it neglects important correlations and dynamical contributions that are missing as a result of the momentum transfer that would have occurred through the solvent. To address this issue, we introduce a new thermostat based on fluctuating hydrodynamics for dynamic simulations of implicit-solvent coarse-grained models. Our approach couples the coarse-grained degrees of freedom to a stochastic continuum field that accounts for both the solvent hydrodynamics and thermal fluctuations. We show our approach captures important correlations in the dynamics of lipid bilayers that are missing in simulations performed using conventional Langevin dynamics. For both planar bilayer sheets and bilayer vesicles, we investigate the diffusivity of lipids, spatial correlations, and lipid flow within the bilayer. The presented fluctuating hydrodynamics approaches provide a promising way to extend implicit-solvent coarse-grained lipid models for use in studies of dynamical processes within bilayers.