Multiscale Simulation of Phosphofructokinase-1 Assemblies: Capturing the Interplay between Specific and Transient Interactions.

ABSTRACT: Human phosphofructokinase-1 (PFK1) forms filaments and organizes into large-scale assemblies that are thought to play a key role in the spatial organization of glycolysis. However, the molecular interactions driving this assembly and the isoform-specific tendencies to form such structures remain poorly understood. In this work, we combine coarse-grained and all-atom molecular dynamics simulations to characterize interactions between PFK1 tetramers. Using the Martini and OPEPv7 coarse-grained force fields, we identify key regions mediating transient PFK1-PFK1 interactions and show that these include experimentally identified filament-forming interfaces. At the same time, we find that current coarse-grained models─optimized for nonspecific, transient contacts─lack the resolution to capture t

SUBMITTER: Hazrati MK 

PROVIDER: S-EPMC12670391 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature