Speaker: Prof. Yi Wang, The Chinese University of Hong Kong -Dept of Physics
Host: Prof. JC Gumbart
Title: Exploring hydrogel dynamics and a pore forming toxin structure via molecular dynamics simulations
Abstract:
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. More recently, our simulations of hydrogels with interface dynamics-induced network reconfiguration (DNR) further revealed how tuning mold dynamics through silicon chain grafting enabled effective manipulation of the wettability of the DNR hydrogel, transforming its otherwise hydrophilic surface into a hydrophobic one. In addition, I will discuss our most recent modelling of the pore forming toxin VacA from Helicobacter pylori.
Event Details
Date/Time:
-
Date:Monday, July 29, 2024 - 3:00pm to 4:00pm
Location:
Howey, School of Physics - Room N201/N202
