We are glad to share that Yan’s first paper has been published online. In this work, we employed infrequent metadynamics (InMetaD) to study the slow hopping process of the intermediate glucose-6-phosphate (G6P) on a poly-arginine peptide. We estimated the hopping rates and hopping activation energy with (InMetaD) and quantified the desorption energy of G6P with umbrella sampling. By comparing the transfer efficiency with the previously studied poly-lysine bridge, our results indicate that arginine could be more efficient than lysine in electrostatically transferring G6P.
Ref: Xie, Y.; Calabrese Barton, S., “Infrequent Metadynamics Study of Rare-Event Electrostatic Channeling”, Phys. Chem. Chem. Phys. 23, 13381 (2021). doi:10/gkgmtf
