BioinformaticseLifePeer-reviewed
Hidden GPCR structural transitions addressed by multiple walker supervised molecular dynamics (mwSuMD)
Giuseppe Deganutti, Ludovico Pipitò, Roxana‐Maria Rujan…·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.
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