Q61 mutant-mediated dynamics changes of the GTP-KRAS complex probed by Gaussian accelerated molecular dynamics and free energy landscapes
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DOI: 10.1039/d1ra07936k
Abstract: Understanding the molecular mechanism of the GTP-KRAS binding is significant for improving the target roles of KRAS in cancer treatment. In this work, multiple replica Gaussian accelerated molecular dynamics (MR-GaMD) simulations were applied to decode… read more here.
Keywords: gtp kras; switch; molecular dynamics; free energy ... See more keywords