Molecular Basis of GLUT4 in Glucose Transport: Atomistic Molecular Dynamics Study

Abstract

the accurate mechanism of how EIIC transports a sugar has not been clearly demonstrated yet. To investigate more detailed and accurate transportation mechanisms, we performed collective variable-based steered molecular dynamics (CVSMD) simulations. Our simulation shows the spontaneous transportation of the sugar toward the opposite side of the membrane with the preserved H-bonding interactions, supporting the ''Elevator'' type transport mechanism. A set of cross-linking experiments was carried out on the basis of the CVSMD model structures, and we were able to acquire a few of stable cross-linked structures.