Mechanism of Ag+-Induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations
Published in ChemRxiv, 2025
Recommended citation: Blanc, Florian E. C and Hologne, Maggy and Demontrond, Mélodie and Chermette, Henry and Walker, Olivier (2025). "Mechanism of Ag+-Induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations." ChemRxiv https://doi.org/10.26434/chemrxiv-2025-pfwmz-v2
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.