Mechanism of Ag+-Induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations
Published in The Journal of Physical Chemistry Letters, 2026
Recommended citation: Blanc, Florian E. C* and Hologne, Maggy and Girod, Marion and Demontrond, Mélodie and Chermette, Henry and Walker, Olivier* (2026). "Mechanism of Ag+-Induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations." J. Phys. Chem. Lett. https://doi.org/10.1021/acs.jpclett.6c00044
We use a custom bonded model and replica-exchange simulations to look at how Ag+ binding promotes the folding of an 11-residue peptide into an $\alpha$-helix. We train an autoencoder neural network to map the folding landscape. There is even some NMR in there.