Issue 5, 2023

Capturing coacervate formation and protein partition by molecular dynamics simulation

Abstract

Biomolecules localize and function in microenvironments where their local concentration, spatial organization, and biochemical reactivity are regulated. To compartmentalize and control the local properties of the native microenvironment, cellular mimics and artificial bioreactors have been developed to study the properties of membraneless organelles or mimic the bio-environment for life origin. Here, we carried out molecular dynamics simulation with the Martini 3.0 model to reproduce the experimental salt concentration and pH dependency of different complex coacervates. We showed that coacervates inside vesicles are able to change their shape. In addition, we used these coacervate systems to explore the partitioning of the ubiquitous cytoskeletal protein actin and found that actin spontaneously partitions to all the coacervate peripheries. Therefore, we believe that our study can provide a better understanding of the versatile coacervate platform, where biomolecules partition and gather to fulfill their biological duties.

Graphical abstract: Capturing coacervate formation and protein partition by molecular dynamics simulation

Supplementary files

Article information

Article type
Edge Article
Submitted
24 Feb 2022
Accepted
22 Dec 2022
First published
24 Dec 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2023,14, 1168-1175

Capturing coacervate formation and protein partition by molecular dynamics simulation

Y. Liu, X. Wang, Z. Wan, T. Ngai and Y. S. Tse, Chem. Sci., 2023, 14, 1168 DOI: 10.1039/D2SC01164F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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