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Using reactive dissipative particle dynamics to understand local shape manipulation of polymer vesicles
Qinyu Zhu1, Timothy R Scott, Douglas R Tree
1Chemical Engineering Department, Brigham Young University, Provo, Utah, USA. tree.doug@byu.edu.
Soft Matter
|November 12, 2020
Summary
Researchers developed a new simulation tool to study how synthetic protocells change shape locally. Chemical changes to the protocell membrane cause more persistent shape changes than swelling alone.
Area of Science:
- Soft Matter Physics
- Polymer Science
- Computational Chemistry
Background:
- Biological cells' ability to control shape is a key research area.
- Synthetic protocells offer simplified models for studying cellular dynamics.
- Controlling local shape changes in protocells remains a challenge.
Purpose of the Study:
- To investigate mechanisms for inducing local morphological changes in block copolymer vesicles.
- To develop and utilize a simulation tool for modeling reactive polymer structures.
Main Methods:
- Combined Dissipative Particle Dynamics (DPD) and Split Reactive Brownian Dynamics (SRBD) algorithms.
- Developed a Reactive DPD (RDPD) simulation method.
- Simulated local morphological changes induced by microinjected or enzymatically produced stimuli.
Main Results:
- Local morphological changes in protocells can be induced by solvent swelling or chemical alteration of the membrane.
- Chemical alteration leads to more persistent local deformation compared to solvent swelling.
- Deformation can be modulated by adjusting polymer-chain interaction parameters.
Conclusions:
- Reactive DPD is a viable method for simulating local shape changes in protocells.
- Chemical stimuli offer a promising route for creating persistent local deformations in synthetic cells.
- Understanding these mechanisms is crucial for designing advanced synthetic protocell systems.
