Free Energy Profiles Relating With Conformational Transition of the Switch Domains Induced by G12 Mutations in GTP-Bound KRAS

Free Energy Profiles Relating With Conformational Transition of the Switch Domains Induced by G12 Mutations in GTP-Bound KRAS

Mutations of G12 in KRAS have been involved in different cancers. Multiple replica-Gaussian accelerated molecular dynamics (MR-GaMD) simulations are applied to investigate conformational changes of the switch domains caused by G12C, G12D and G12R. Free energy landscapes suggest that G12C, G12D and G...

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Bibliographic Details
Main Authors: Jianzhong Chen, Shaolong Zhang, Qingkai Zeng, Wei Wang, Qinggang Zhang, Xinguo Liu
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-05-01
Series:Frontiers in Molecular Biosciences
Subjects:
KRAS
G12 mutations
MR-GaMD simulations
free energy profiles
electrostatic environment
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.912518/full

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