2024 IRG-2: All-atom molecular dynamics simulations of CSH-CSSC fibers (Tobias Group)
1174 CSH-equivalents (70 % & 100 % converted to CSSC) are cylindrically restrained (Fig. 1)
- Radius (r) = 27 Å, as informed by Cryo-EM measurements (Patterson group)
- The composition of the 70% conversion system is informed by previously published coarse-grained MD simulations
- Validation by reconstruction of EM data from MD simulation configurations is in progress with the Patterson group
Water is present in the fiber, especially near the center (Fig. 2)
π-π interactions and hydrogen bonding both contributes to fiber stability (Fig. 3)
- Hydrogen bonds between a primary and a secondary amide, and between two primary amide groups are the major intermolecular forces stabilizing the fibers
CSSC prefers open conformations throughout the fiber (Figs. 4)
Yuanming Song, Justin Mulvey, J. Alfredo Freites, Joseph Patterson, Douglas J. Tobias Department of Chemistry, University of California, Irvine