Issue 1, 2023

Computational design of self-assembling peptide chassis materials for synthetic cells

Abstract

Giant lipid vesicles have been used extensively as a synthetic cell model to recapitulate various life-like processes, including in vitro protein synthesis, DNA replication, and cytoskeleton organization. Cell-sized lipid vesicles are mechanically fragile in nature and prone to rupture due to osmotic stress, which limits their usability. Recently, peptide vesicles have been introduced as an alternative chassis material for synthetic cells that are more robust and stable than lipid vesicles, and can withstand harsh conditions including pH, thermal, and osmotic variations. In this work, we combine coarse-grained molecular simulation, enhanced sampling free energy calculations, Gaussian process regression, and Bayesian optimization to construct an active learning screening for diblock amphiphilic elastin-like polypeptides capable of forming thermodynamically stable vesicular structures suitable for the self-assembly of synthetic peptide vesicles. Our computational screen identifies a number of promising sequences that form peptidic vesicles with high thermodynamic stabilities relative to isolated peptides in bulk solvent on the order of 10–15kBT per amino acid residue.

Graphical abstract: Computational design of self-assembling peptide chassis materials for synthetic cells

Supplementary files

Article information

Article type
Paper
Submitted
07 Agu 2022
Accepted
21 Seb 2022
First published
22 Seb 2022

Mol. Syst. Des. Eng., 2023,8, 39-52

Author version available

Computational design of self-assembling peptide chassis materials for synthetic cells

Y. Ma, R. Kapoor, B. Sharma, A. P. Liu and A. L. Ferguson, Mol. Syst. Des. Eng., 2023, 8, 39 DOI: 10.1039/D2ME00169A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements