Large-scale simulation of biomembranes: bringing realistic kinetics to coarse-grained models

Mohsen Sadeghi and Frank Noé

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Oct 29, 2019
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Received Date: 22nd October 19

Biomembranes are two-dimensional assemblies of phospholipids that are only a few nanometres thick, but form micrometer-sized structures vital to cellular function. Explicit modelling of biologically relevant membrane systems is computationally expensive, especially when the large number of solvent particles and slow membrane kinetics are taken into account. While highly coarse-grained solvent-free models are available to study equilibrium behaviour of membranes, their efficiency comes at the cost of sacrificing realistic kinetics, and thereby the ability to predict pathways and mechanisms of membrane processes. Here, we present a framework for integrating coarse-grained membrane models with anisotropic stochastic dynamics and continuum-based hydrodynamics, allowing us to simulate large biomembrane systems with realistic kinetics at low computational cost. This paves the way for whole-cell simulations that still include nanometer/nanosecond spatiotemporal resolutions. As a demonstration, we obtain and verify fluctuation spectrum of a full-sized human red blood cell in a 150-milliseconds-long single trajectory. We show how the kinetic effects of different cytoplasmic viscosities can be studied with such a simulation, with predictions that agree with single-cell experimental observations.

Read in full at bioRxiv.

This is an abstract of a preprint hosted on an independent third party site. It has not been peer reviewed but is currently under consideration at Nature Communications.

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