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- W4360865051 endingPage "2886" @default.
- W4360865051 startingPage "2886" @default.
- W4360865051 abstract "G12 mutations heavily affect conformational transformation and activity of KRAS. In this study, Gaussian accelerated molecular dynamics (GaMD) simulations were performed on the GDP-bound wild-type (WT), G12A, G12D, and G12R KRAS to probe mutation-mediated impacts on conformational alterations of KRAS. The results indicate that three G12 mutations obviously affect the structural flexibility and internal dynamics of the switch domains. The analyses of the free energy landscapes (FELs) suggest that three G12 mutations induce more conformational states of KRAS and lead to more disordered switch domains. The principal component analysis shows that three G12 mutations change concerted motions and dynamics behavior of the switch domains. The switch domains mostly overlap with the binding region of KRAS to its effectors. Thus, the high disorder states and concerted motion changes of the switch domains induced by G12 mutations affect the activity of KRAS. The analysis of interaction network of GDP with KRAS signifies that the instability in the interactions of GDP and magnesium ion with the switch domain SW1 drives the high disordered state of the switch domains. This work is expected to provide theoretical aids for understanding the function of KRAS." @default.
- W4360865051 created "2023-03-25" @default.
- W4360865051 creator A5022174896 @default.
- W4360865051 creator A5030650662 @default.
- W4360865051 creator A5064627383 @default.
- W4360865051 creator A5079432623 @default.
- W4360865051 date "2023-03-23" @default.
- W4360865051 modified "2023-10-16" @default.
- W4360865051 title "Impacts of Mutations in the P-Loop on Conformational Alterations of KRAS Investigated with Gaussian Accelerated Molecular Dynamics Simulations" @default.
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