Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations.

ABSTRACT: The MS2 bacteriophage capsid serves as a model system for studying viral structure and function. Mature MS2 virus consists of 178 capsid proteins and a single maturation protein (MP), which is essential for host receptor binding and infection initiation. Despite its critical role, the dynamic behavior of the capsid with the MP remains poorly understood. To address this, we conducted 0.5 µs all-atom molecular dynamics (MD) simulations of the MS2 capsid with and without the MP, revealing key insights into its structural dynamics. Our simulations showed that MP exhibits high flexibility, particularly in the "tip" and "side-loop" regions, which undergo significant motions that likely enhance its ability to engage with the F-pilus receptor. Detailed analysis of MP conformational states revealed

SUBMITTER: Masirevic S 

PROVIDER: S-EPMC12508424 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature