ORS10-1660
Molecular Origin of the Star-Polymer-Like Repulsion between Glycans
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Sep 30, 2026
11:35 - 11:50
Room 109
Session Chairs
Charles SING
Presenter(s)
Sucheol Shin (Sungshin Women's University)
Co-Author(s)
Abstract
Glycans on the cell surface play an essential role in mediating cell–cell interactions and immune response. Despite their importance, the interactions between them have not been fully characterized. In this talk, I present a computational study based on all-atom molecular dynamics simulations and free energy calculations, revealing that water-mediated interactions between a pair of N-glycans without a net charge are weakly repulsive with a range that exceeds their sizes. Unexpectedly, the effective glycan–glycan interactions decay logarithmically as the separation between them increases. Strikingly, this finding coincides exactly with the predicted interaction, which is entropic in origin, between two star polymers consisting of long flexible polymers grafted onto colloidal particles. The weak repulsive interaction, which extends beyond the size of a glycan, is sensitive to the relative orientation of the glycans. The effective long-range repulsive interaction vanishes if the charges on water are turned off, thus establishing that electrostatic interactions, arising in part due to the persistent hydrogen bonds between water and the glycans, are responsible for the interglycan repulsion.
