Modulation of specific interactions within a viral fusion protein predicted from machine learning blocks membrane fusion.

ABSTRACT: Enveloped viruses must enter host cells to initiate infections through a fusion process, during which the fusion proteins undergo significant and complex structural changes from pre-fusion to post-fusion conformations. Understanding of the fusion protein conformational stability, and rapid and accurate identification of the stabilizing interactions are critically important for inhibiting the infections. Here, we leverage molecular dynamics simulations, novel machine learning models and biological experiments to identify the crucial interactions dictating the structural stability of glycoprotein B (gB), a class III fusion protein. We focused on the interactions between the fusion loops and the membrane proximal region in gB. A new Q181-R747 polar interaction was identified from our machine

SUBMITTER: Odstrcil RE 

PROVIDER: S-EPMC12635490 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature