Hidden GPCR structural transitions addressed by multiple walker supervised molecular dynamics (mwSuMD)
Giuseppe Deganutti, Ludovico Pipitò, Roxana‐Maria Rujan, Tal Weizmann, Peter Griffin, Antonella Ciancetta, Stefano Moro, Christopher Arthur Reynolds
This paper introduces mwSuMD, a molecular dynamics algorithm, to simulate complex structural transitions in GPCRs without energy bias, demonstrating its application in studying receptor activation and GDP release.
eLife · Apr 17, 2025Peer-reviewedBioinformatics