2024_Man Nguyen Thi Hong
URL: https://doi.org/10.1101/2024.04.24.590968
Title: Molecular Dynamics Simulations Unveil the Aggregation Patterns and Salting Out of Polyarginines at Zwitterionic POPC Bilayers in Solutions of Various Ionic Strengths.
Author(s): Man Nguyen Thi Hong, Mario Vazdar.
DOI: 10.1101/2024.04.24.590968
Publication Date: April 24, 2024.
Resource Type: Preprint (DOI provided).
Format: PDF.
Working Group: WG2.
Affiliation: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic;
University of Chemistry and Technology, Prague, Czech Republic.
Access Status: Open.
Keywords: Molecular dynamics, Polyarginines, Cell-penetrating peptides, Salting-out, POPC membranes, Peptide aggregation.
Description:
This preprint investigates the adsorption and aggregation behavior of polyarginine cell-penetrating peptides (CPPs), specifically modeled as R9 peptides, at zwitterionic phosphocholine (POPC) membranes under varying ionic strengths. Using molecular dynamics (MD) simulations, the study reveals an intriguing salting-out effect, where peptide aggregation at the membrane increases with peptide concentration and ionic strength. Larger aggregates, such as octamers, are observed in high ionic strength conditions, suggesting a significant impact on CPP translocation across cellular membranes. The results indicate that the unique properties of arginine, particularly its amphiphilic guanidinium (Gdm+) side chain, drive aggregation dynamics through hydrophobic-like Gdm+ – Gdm+ and salt-bridge Gdm+ – C-terminus interactions. This research contributes to the understanding of CPP membrane interactions and their potential role in translocation mechanisms.
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