Capturing coacervate formation and protein partition by molecular dynamics simulation.

Area of Science:

• Biophysics
• Biochemistry
• Cell Biology

Background:

• Biomolecules function within regulated microenvironments.
• Cellular mimics and artificial bioreactors are used to study membraneless organelles and early life conditions.

Purpose of the Study:

• To reproduce experimental salt concentration and pH dependencies of complex coacervates using molecular dynamics simulations.
• To investigate the behavior of coacervates within vesicles and the partitioning of actin.
• To enhance understanding of coacervate platforms for biomolecule organization.

Main Methods:

• Molecular dynamics simulations utilizing the Martini 3.0 model.
• Analysis of coacervate shape changes within vesicles.
• Exploration of actin partitioning within coacervate systems.

Main Results:

• Simulations successfully reproduced experimental salt and pH dependencies of complex coacervates.
• Coacervates confined within vesicles exhibited shape-changing capabilities.
• The cytoskeletal protein actin demonstrated spontaneous partitioning to the peripheries of all tested coacervates.

Conclusions:

• The study provides insights into the versatile nature of coacervate platforms.
• Understanding biomolecule partitioning in coacervates is crucial for their biological roles.
• This research contributes to the study of cellular microenvironments and biomolecular organization.