Integrating Molecular Dynamics and Deep Learning to Elucidate Conformational Plasticity Underlying the Reduced Activity of Glycocin F

The escalating crisis of multidrug-resistant bacteria demands a new generation of antibiotics. Glycocin F (GccF), a potent bacteriocin, is a promising candidate, but its function hinges on unique post-translational glycosylation. Intriguingly, a seemingly minor chemical tweak of α-methylation at Ser18 of GccF destroys its activity, reducing its potency by 1000-fold. To quantify how this subtle chemical change leads to profound functional compromise, we used an advanced molecular dynamics framewo