Dissecting the general mechanisms of protein cage self-assembly by coarse-grained simulations.

ABSTRACT: The development of artificial protein cages has recently gained massive attention due to their promising application prospect as novel delivery vehicles for therapeutics. These nanoparticles are formed through a process called self-assembly, in which individual subunits spontaneously arrange into highly ordered patterns via non-covalent but specific interactions. Therefore, the first step toward the design of novel engineered protein cages is to understand the general mechanisms of their self-assembling dynamics. Here we have developed a new computational method to tackle this problem. Our method is based on a coarse-grained model and a diffusion-reaction simulation algorithm. Using a tetrahedral cage as test model, we showed that self-assembly of protein cage requires of a seeding process

SUBMITTER: Su Z 

PROVIDER: S-EPMC9854185 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature