TCBG Seminar

Exploring 3D cell spreading in supramolecular hydrogels and dynamics-induced hydrogel surface reconfiguration through MD simulations

Yi Wang
Department of Physics
The Chinese University of Hong Kong
Hong Kong

Thursday, February 15, 2024
3:00 pm (CT)
Hybrid webinar recording


Adaptable hydrogels crosslinked by reversible bonds provide an ideal cell culture environment mimicking the highly dynamic extracellular matrix. Combining molecular dynamics (MD) simulations, adaptive biasing force as well as kinetic Monte Carlo calculations, we model a cell-adaptable hydrogel formed by hyaluronic acids grafted with either adamantane or cholic acid via cyclodextrin-based host-guest complexation. Our calculations pinpoint the critical role of host- guest binding kinetics in dictating the timescale of network reorganization in the supramolecular hydrogel and reveal that by matching this timescale with that of cellular activities one can design dynamic hydrogels that support efficient 3D cell spreading [B. Yang, et al., Nat. Commun., 12:3514, 2021]. In addition, I will present our more recent simulations of hydrogels with interface dynamics-induced network reconfiguration (DNR) and discuss how tuning mold dynamics through silicon chain grafting enables effective manipulation of the wettability of the DNR hydrogel, transforming its otherwise hydrophilic surface into a hydrophobic one [B. Yi, et al., Nat. Commun., 15:239, 2024].

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