Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Fibril–Barrel Transitions in Cylindrin Amyloids

Fibril–Barrel Transitions in Cylindrin Amyloids
Huiling Zhang, Ulrich H. E. Hansmann, Yanjie Wei, Wenhui Xi
We introduce Replica-Exchange-with-Tunneling (RET) simulations as a tool for studies of the conversion between polymorphic amyloids. For the 11-residue amyloid-forming cylindrin peptide we show that this technique allows for a more efficient sampling of the formation and interconversion between fibril-like and barrel-like assemblies. We describe a protocol for optimized analysis of RET simulations that allows us to propose a mechanism for formation and interconversion between various cylindrin assemblies. Especially, we show that an interchain salt bridge between residues K3 and D7 is crucial for formation of the barrel structure.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00383

DOI: 10.1021/acs.jctc.7b00383

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